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

C81H94F3N7O14 — CID 162028099

IUPACtert-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
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCCC(=O)c1cccc2[nH]ccc12.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(C3CCCCC3)ccc2NC(=O)c2cccc(CN3CCc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.O=C(O)c1cccc2c1CCN2
InChIInChI=1S/C49H52F3N5O6.C23H33NO6.C9H9NO2/c50-49(51,52)39-12-5-7-33(28-39)31-55-46(59)38-17-19-53-44(30-38)42-29-36(35-9-2-1-3-10-35)15-16-43(42)56-47(60)37-11-4-8-34(27-37)32-57-21-18-40-41(13-6-14-45(40)57)48(61)54-20-23-62-25-26-63-24-22-58;1-23(2,3)30-22(26)10-13-28-15-17-29-16-14-27-12-5-8-21(25)19-6-4-7-20-18(19)9-11-24-20;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-8,11-17,19,27-30,35,58H,1-3,9-10,18,20-26,31-32H2,(H,54,61)(H,55,59)(H,56,60);4,6-7,9,11,24H,5,8,10,12-17H2,1-3H3;1-3,10H,4-5H2,(H,11,12)
InChIKeyYVQOJUZNRMZYSO-UHFFFAOYSA-N
MW1446.67 g/mol
LogP13.58
Rot. Bonds33

About 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

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 (PubChem CID 162028099) has the molecular formula C81H94F3N7O14 and a molecular weight of 1446.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162028099
Molecular FormulaC81H94F3N7O14
Molecular Weight1446.67 g/mol
Exact Mass1445.68
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCCC(=O)c1cccc2[nH]ccc12.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(C3CCCCC3)ccc2NC(=O)c2cccc(CN3CCc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.O=C(O)c1cccc2c1CCN2
InChIInChI=1S/C49H52F3N5O6.C23H33NO6.C9H9NO2/c50-49(51,52)39-12-5-7-33(28-39)31-55-46(59)38-17-19-53-44(30-38)42-29-36(35-9-2-1-3-10-35)15-16-43(42)56-47(60)37-11-4-8-34(27-37)32-57-21-18-40-41(13-6-14-45(40)57)48(61)54-20-23-62-25-26-63-24-22-58;1-23(2,3)30-22(26)10-13-28-15-17-29-16-14-27-12-5-8-21(25)19-6-4-7-20-18(19)9-11-24-20;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-8,11-17,19,27-30,35,58H,1-3,9-10,18,20-26,31-32H2,(H,54,61)(H,55,59)(H,56,60);4,6-7,9,11,24H,5,8,10,12-17H2,1-3H3;1-3,10H,4-5H2,(H,11,12)
InChIKeyYVQOJUZNRMZYSO-UHFFFAOYSA-N
XLogP13.58
TPSA278.30 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001446.67
LogP ≤ 513.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 159540648
[(5R)-5-[[3-[[(2R)-6-azaniumyl-1-(2-methylpropylamino)-1-oxohexan-2-yl]oxycarbamoyl]benzoyl]amino]oxy-6-(2-methylpropylamino)-6-oxohexyl]azanium;1-N,3-N-bis[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]oxy]benzene-1,3-dicarboxamide;1-N,3-N-bis[[(2S)-3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]oxy]benzene-1,3-dicarboxamide;1-N,3-N-bis[(1R)-2-(2-methylpropylamino)-2-oxo-1-phenylethoxy]benzene-1,3-dicarboxamide;1-N,3-N-bis[[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]oxy]benzene-1,3-dicarboxamide;tert-butyl N-[(5R)-5-[[3-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylpropylamino)-1-oxohexan-2-yl]oxycarbamoyl]benzoyl]amino]oxy-6-(2-methylpropylamino)-6-oxohexyl]carbamate;bis(2,2,2-trifluoroacetate)
CID 160356690
tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 160904222
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-12-[[4-(4-carboxycyclohexyl)phenyl]methyl]-36-(carboxymethyl)-27-[[4-(4-carboxyphenyl)phenyl]methyl]-15-(2-cyclohexylethyl)-9-[(6-fluoro-1H-indol-3-yl)methyl]-21-(hydroxymethyl)-33,34-dimethyl-39-[(1S)-1-naphthalen-1-ylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-24-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539675
(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid
CID 69332847
ethyl 3-hydroxy-3-(1H-indol-3-yl)butanoate;3-hydroxy-3-(1H-indol-3-yl)butanoic acid;1H-indole;methyl 1-[3-hydroxy-3-(1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylate
CID 157676535
(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1H-indole-6-carbonyl)-4-methoxypyrrolidine-2-carboxamide;(2R,4R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;3H-indene-5-carboxylic acid
CID 158320038
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
(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid
CID 161317286
N-[2-[2-[2-[7-(3-fluoropropyl)-4-oxopyrido[3,4-c]carbazol-3-yl]ethoxy]ethoxy]ethyl]acetamide;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol
CID 161693433
ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate
CID 173264467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCOCCOCCOCCCC(=O)c1cccc2[nH]ccc12.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(C3CCCCC3)ccc2NC(=O)c2cccc(CN3CCc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.O=C(O)c1cccc2c1CCN2.
What is the InChIKey of 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?
The InChIKey is YVQOJUZNRMZYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F3N5O6.C23H33NO6.C9H9NO2/c50-49(51,52)39-12-5-7-33(28-39)31-55-46(59)38-17-19-53-44(30-38)42-29-36(35-9-2-1-3-10-35)15-16-43(42)56-47(60)37-11-4-8-34(27-37)32-57-21-18-40-41(13-6-14-45(40)57)48(61)54-20-23-62-25-26-63-24-22-58;1-23(2,3)30-22(26)10-13-28-15-17-29-16-14-27-12-5-8-21(25)19-6-4-7-20-18(19)9-11-24-20;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-8,11-17,19,27-30,35,58H,1-3,9-10,18,20-26,31-32H2,(H,54,61)(H,55,59)(H,56,60);4,6-7,9,11,24H,5,8,10,12-17H2,1-3H3;1-3,10H,4-5H2,(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 1446.67 g/mol, XLogP of 13.58, 33 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162028099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).