4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid

C27H34N2O4 — CID 10411489

IUPAC4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C(C)C
InChIInChI=1S/C27H34N2O4/c1-6-18(7-2)15-28-26(30)20-10-11-24-23(13-20)22(16-29(24)17(3)4)12-19-8-9-21(27(31)32)14-25(19)33-5/h8-11,13-14,16-18H,6-7,12,15H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyHAQBAWQFAOUYNQ-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.69
Rot. Bonds10

About 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid

4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 10411489) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID10411489
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C(C)C
InChIInChI=1S/C27H34N2O4/c1-6-18(7-2)15-28-26(30)20-10-11-24-23(13-20)22(16-29(24)17(3)4)12-19-8-9-21(27(31)32)14-25(19)33-5/h8-11,13-14,16-18H,6-7,12,15H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyHAQBAWQFAOUYNQ-UHFFFAOYSA-N
XLogP5.69
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
CID 10002359
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate
CID 10095304
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264
methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
CID 10435588
4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882645

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid (CID 10411489) is 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid is CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C(C)C.
What is the InChIKey of 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is HAQBAWQFAOUYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-18(7-2)15-28-26(30)20-10-11-24-23(13-20)22(16-29(24)17(3)4)12-19-8-9-21(27(31)32)14-25(19)33-5/h8-11,13-14,16-18H,6-7,12,15H2,1-5H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 10411489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).