3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid

C25H30N2O4 — CID 10002359

IUPAC3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
SMILESCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C
InChIInChI=1S/C25H30N2O4/c1-5-6-16(2)14-26-24(28)18-9-10-22-21(12-18)20(15-27(22)3)11-17-7-8-19(25(29)30)13-23(17)31-4/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyVBWWKLMFUUXKEU-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.64
Rot. Bonds9

About 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid

3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid (PubChem CID 10002359) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
PubChem CID10002359
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
SMILESCCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C
InChIInChI=1S/C25H30N2O4/c1-5-6-16(2)14-26-24(28)18-9-10-22-21(12-18)20(15-27(22)3)11-17-7-8-19(25(29)30)13-23(17)31-4/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyVBWWKLMFUUXKEU-UHFFFAOYSA-N
XLogP4.64
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 3-methoxy-4-[[1-methyl-5-[[1-(2,2,2-trifluoroethyl)cyclopropyl]methylcarbamoyl]indol-3-yl]methyl]benzoate
CID 10435588
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-methyl-N-(4-propylpiperidin-1-yl)indole-5-carboxamide
CID 14948500
3-methoxy-4-[[1-methyl-5-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]indol-3-yl]methyl]benzoic acid
CID 15006964
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid (CID 10002359) is 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid is CCCC(C)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C.
What is the InChIKey of 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid?
The InChIKey is VBWWKLMFUUXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-6-16(2)14-26-24(28)18-9-10-22-21(12-18)20(15-27(22)3)11-17-7-8-19(25(29)30)13-23(17)31-4/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,26,28)(H,29,30).
What are the key properties of 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid?
3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10002359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).