2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid

C18H17NO2 — CID 91690082

IUPAC2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
SMILESCc1cccc(Cn2c(C)c(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO2/c1-12-6-5-7-14(10-12)11-19-13(2)17(18(20)21)15-8-3-4-9-16(15)19/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyJCLDGDSEAOZOER-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.00
Rot. Bonds3

About 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid

2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid (PubChem CID 91690082) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
PubChem CID91690082
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
SMILESCc1cccc(Cn2c(C)c(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H17NO2/c1-12-6-5-7-14(10-12)11-19-13(2)17(18(20)21)15-8-3-4-9-16(15)19/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyJCLDGDSEAOZOER-UHFFFAOYSA-N
XLogP4.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792
(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 87585745
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
2-methyl-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
CID 91690131
2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
2-methyl-1-(naphthalen-2-ylmethyl)indole-3-carbohydrazide
CID 91690132
4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
1,3-dimethyl-5-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3475729
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
1-[2-chloro-1-[(3-methylphenyl)methyl]indol-3-yl]ethanol
CID 82268397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid (CID 91690082) is 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid is Cc1cccc(Cn2c(C)c(C(=O)O)c3ccccc32)c1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid?
The InChIKey is JCLDGDSEAOZOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-6-5-7-14(10-12)11-19-13(2)17(18(20)21)15-8-3-4-9-16(15)19/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid?
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 91690082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).