1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid

C84H101N5O11 — CID 157352534

IUPAC1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid
SMILESCC(C)c1cccc2cc(C(=O)O)n(Cc3ccccc3)c12.CC(C)c1cn(CCC2CCCCC2)c2ccc(C(=O)O)cc12.CCCOCn1cc(C(C)C)c2cc(C(=O)O)ccc21.CCc1cc(C(=O)O)nc2c(C(C)C)cccc12.Cc1cc(C(=O)O)cc2c(C(C)C)cn(C)c12
InChIInChI=1S/C20H27NO2.C19H19NO2.C16H21NO3.C15H17NO2.C14H17NO2/c1-14(2)18-13-21(11-10-15-6-4-3-5-7-15)19-9-8-16(20(22)23)12-17(18)19;1-13(2)16-10-6-9-15-11-17(19(21)22)20(18(15)16)12-14-7-4-3-5-8-14;1-4-7-20-10-17-9-14(11(2)3)13-8-12(16(18)19)5-6-15(13)17;1-4-10-8-13(15(17)18)16-14-11(9(2)3)6-5-7-12(10)14;1-8(2)12-7-15(4)13-9(3)5-10(14(16)17)6-11(12)13/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,22,23);3-11,13H,12H2,1-2H3,(H,21,22);5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19);5-9H,4H2,1-3H3,(H,17,18);5-8H,1-4H3,(H,16,17)
InChIKeyBHRYDGLSEQNMQT-UHFFFAOYSA-N
MW1356.76 g/mol
LogP20.72
Rot. Bonds20

About 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid

1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid (PubChem CID 157352534) has the molecular formula C84H101N5O11 and a molecular weight of 1356.76 g/mol. Its IUPAC name is 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid
PubChem CID157352534
Molecular FormulaC84H101N5O11
Molecular Weight1356.76 g/mol
Exact Mass1355.75
IUPAC Name1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid
SMILESCC(C)c1cccc2cc(C(=O)O)n(Cc3ccccc3)c12.CC(C)c1cn(CCC2CCCCC2)c2ccc(C(=O)O)cc12.CCCOCn1cc(C(C)C)c2cc(C(=O)O)ccc21.CCc1cc(C(=O)O)nc2c(C(C)C)cccc12.Cc1cc(C(=O)O)cc2c(C(C)C)cn(C)c12
InChIInChI=1S/C20H27NO2.C19H19NO2.C16H21NO3.C15H17NO2.C14H17NO2/c1-14(2)18-13-21(11-10-15-6-4-3-5-7-15)19-9-8-16(20(22)23)12-17(18)19;1-13(2)16-10-6-9-15-11-17(19(21)22)20(18(15)16)12-14-7-4-3-5-8-14;1-4-7-20-10-17-9-14(11(2)3)13-8-12(16(18)19)5-6-15(13)17;1-4-10-8-13(15(17)18)16-14-11(9(2)3)6-5-7-12(10)14;1-8(2)12-7-15(4)13-9(3)5-10(14(16)17)6-11(12)13/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,22,23);3-11,13H,12H2,1-2H3,(H,21,22);5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19);5-9H,4H2,1-3H3,(H,17,18);5-8H,1-4H3,(H,16,17)
InChIKeyBHRYDGLSEQNMQT-UHFFFAOYSA-N
XLogP20.72
TPSA228.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.76
LogP ≤ 520.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-[(3-Cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71461068
5-[[1-[(3-Cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71462799
5-[[2-[(3-Cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71462803
6-fluoro-5-methyl-3-(6-oxo-3H-pyridin-5-yl)-1-(quinolin-3-ylmethyl)indole-2-carboxylic acid
CID 78225321
6-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 101886029
6-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 101886025
8-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 122179601
7-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyheptyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 122179604
5-(3-Acetylphenyl)-3-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 91484778
iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid
CID 139253809
bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid
CID 139253811
iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid;hydrate
CID 139253813

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid?
The IUPAC name of 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid (CID 157352534) is 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid is CC(C)c1cccc2cc(C(=O)O)n(Cc3ccccc3)c12.CC(C)c1cn(CCC2CCCCC2)c2ccc(C(=O)O)cc12.CCCOCn1cc(C(C)C)c2cc(C(=O)O)ccc21.CCc1cc(C(=O)O)nc2c(C(C)C)cccc12.Cc1cc(C(=O)O)cc2c(C(C)C)cn(C)c12.
What is the InChIKey of 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid?
The InChIKey is BHRYDGLSEQNMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.C19H19NO2.C16H21NO3.C15H17NO2.C14H17NO2/c1-14(2)18-13-21(11-10-15-6-4-3-5-7-15)19-9-8-16(20(22)23)12-17(18)19;1-13(2)16-10-6-9-15-11-17(19(21)22)20(18(15)16)12-14-7-4-3-5-8-14;1-4-7-20-10-17-9-14(11(2)3)13-8-12(16(18)19)5-6-15(13)17;1-4-10-8-13(15(17)18)16-14-11(9(2)3)6-5-7-12(10)14;1-8(2)12-7-15(4)13-9(3)5-10(14(16)17)6-11(12)13/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,22,23);3-11,13H,12H2,1-2H3,(H,21,22);5-6,8-9,11H,4,7,10H2,1-3H3,(H,18,19);5-9H,4H2,1-3H3,(H,17,18);5-8H,1-4H3,(H,16,17).
What are the key properties of 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid?
1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid has a molecular weight of 1356.76 g/mol, XLogP of 20.72, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-propan-2-ylindole-2-carboxylic acid;1-(2-cyclohexylethyl)-3-propan-2-ylindole-5-carboxylic acid;1,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid;4-ethyl-8-propan-2-ylquinoline-2-carboxylic acid;3-propan-2-yl-1-(propoxymethyl)indole-5-carboxylic acid is sourced from PubChem (CID 157352534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).