butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate

C124H145N5O23 — CID 161165804

IUPACbutan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CNc1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC(C)(C)C(=O)OCC(O)COC(=O)c1c[nH]c2ccccc12.CCC(C)(C)C(=O)OCCCC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)(C)C(=O)OCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC(C)(C)C(=O)OCCc1c[nH]c2ccccc12.CCC(C)c1ccccc1.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C23H25NO5.C23H24O5.C20H25NO6.C18H23NO5.C16H21NO2.C14H13N.C10H14/c1-4-23(2,3)22(28)29-13-15(25)12-24-14-9-10-18-19(11-14)21(27)17-8-6-5-7-16(17)20(18)26;1-4-23(2,3)22(26)28-12-11-27-14-15-9-10-18-19(13-15)21(25)17-8-6-5-7-16(17)20(18)24;1-4-20(2,3)19(25)27-12-7-10-16(22)26-13-11-21-17(23)14-8-5-6-9-15(14)18(21)24;1-4-18(2,3)17(22)24-11-12(20)10-23-16(21)14-9-19-15-8-6-5-7-13(14)15;1-4-16(2,3)15(18)19-10-9-12-11-17-14-8-6-5-7-13(12)14;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-9(2)10-7-5-4-6-8-10/h5-11,15,24-25H,4,12-13H2,1-3H3;5-10,13H,4,11-12,14H2,1-3H3;5-6,8-9H,4,7,10-13H2,1-3H3;5-9,12,19-20H,4,10-11H2,1-3H3;5-8,11,17H,4,9-10H2,1-3H3;3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyUQNFCTYAGSJEOJ-UHFFFAOYSA-N
MW2073.54 g/mol
LogP23.13
Rot. Bonds38

About butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate

butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 161165804) has the molecular formula C124H145N5O23 and a molecular weight of 2073.54 g/mol. Its IUPAC name is butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
PubChem CID161165804
Molecular FormulaC124H145N5O23
Molecular Weight2073.54 g/mol
Exact Mass2072.03
IUPAC Namebutan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CNc1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC(C)(C)C(=O)OCC(O)COC(=O)c1c[nH]c2ccccc12.CCC(C)(C)C(=O)OCCCC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)(C)C(=O)OCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC(C)(C)C(=O)OCCc1c[nH]c2ccccc12.CCC(C)c1ccccc1.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C23H25NO5.C23H24O5.C20H25NO6.C18H23NO5.C16H21NO2.C14H13N.C10H14/c1-4-23(2,3)22(28)29-13-15(25)12-24-14-9-10-18-19(11-14)21(27)17-8-6-5-7-16(17)20(18)26;1-4-23(2,3)22(26)28-12-11-27-14-15-9-10-18-19(13-15)21(25)17-8-6-5-7-16(17)20(18)24;1-4-20(2,3)19(25)27-12-7-10-16(22)26-13-11-21-17(23)14-8-5-6-9-15(14)18(21)24;1-4-18(2,3)17(22)24-11-12(20)10-23-16(21)14-9-19-15-8-6-5-7-13(14)15;1-4-16(2,3)15(18)19-10-9-12-11-17-14-8-6-5-7-13(12)14;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-9(2)10-7-5-4-6-8-10/h5-11,15,24-25H,4,12-13H2,1-3H3;5-10,13H,4,11-12,14H2,1-3H3;5-6,8-9H,4,7,10-13H2,1-3H3;5-9,12,19-20H,4,10-11H2,1-3H3;5-8,11,17H,4,9-10H2,1-3H3;3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyUQNFCTYAGSJEOJ-UHFFFAOYSA-N
XLogP23.13
TPSA387.99 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002073.54
LogP ≤ 523.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;1-[[3-[[4-cyclohexyl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,3-dihydroindole-4-carboxamide;2,3-dihydro-1H-indole-4-carboxylic acid
CID 162028099
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate
CID 11320619
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methyl-1H-indole-3-carboxylate
CID 68138080
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(5-methyl-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 5-methyl-1H-indole-3-carboxylate
CID 68139260
butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole
CID 157371955
ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate;N-methyl-4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;1-[4-(1-pentylindole-3-carbonyl)naphthalen-1-yl]propan-1-one
CID 157619333
1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
CID 157748040
ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate;N-methyl-4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;4-[1-(2-morpholin-4-ylethyl)indole-3-carbonyl]naphthalene-1-carboxylic acid;4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide
CID 157846911
6-tert-butyl-1-methylindole;2-(5-tert-butyl-2-propan-2-ylindol-1-yl)ethanol;2,5-ditert-butyl-7-fluoro-1H-indene;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;1-(2,5-ditert-butylindol-1-yl)-3-methoxypropan-2-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
CID 157898504
6-tert-butyl-1-methylindole;2-(5-tert-butyl-2-propan-2-ylindol-1-yl)ethanol;2,5-ditert-butyl-7-fluoro-1H-indene;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;N-[2-(2,5-ditert-butylindol-1-yl)-1-hydroxyethyl]methanesulfonamide;1-(2,5-ditert-butylindol-1-yl)-3-methoxypropan-2-ol;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
CID 157983916
butan-2-ylbenzene;9-butan-2-ylcarbazole;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
CID 158314269
[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate
CID 158375298

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate (CID 161165804) is butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)CNc1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC(C)(C)C(=O)OCC(O)COC(=O)c1c[nH]c2ccccc12.CCC(C)(C)C(=O)OCCCC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)(C)C(=O)OCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC(C)(C)C(=O)OCCc1c[nH]c2ccccc12.CCC(C)c1ccccc1.CCn1c2ccccc2c2ccccc21.
What is the InChIKey of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is UQNFCTYAGSJEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.C23H24O5.C20H25NO6.C18H23NO5.C16H21NO2.C14H13N.C10H14/c1-4-23(2,3)22(28)29-13-15(25)12-24-14-9-10-18-19(11-14)21(27)17-8-6-5-7-16(17)20(18)26;1-4-23(2,3)22(26)28-12-11-27-14-15-9-10-18-19(13-15)21(25)17-8-6-5-7-16(17)20(18)24;1-4-20(2,3)19(25)27-12-7-10-16(22)26-13-11-21-17(23)14-8-5-6-9-15(14)18(21)24;1-4-18(2,3)17(22)24-11-12(20)10-23-16(21)14-9-19-15-8-6-5-7-13(14)15;1-4-16(2,3)15(18)19-10-9-12-11-17-14-8-6-5-7-13(12)14;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-9(2)10-7-5-4-6-8-10/h5-11,15,24-25H,4,12-13H2,1-3H3;5-10,13H,4,11-12,14H2,1-3H3;5-6,8-9H,4,7,10-13H2,1-3H3;5-9,12,19-20H,4,10-11H2,1-3H3;5-8,11,17H,4,9-10H2,1-3H3;3-10H,2H2,1H3;4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 2073.54 g/mol, XLogP of 23.13, 38 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161165804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).