6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid

C28H30N2O2 — CID 53208871

IUPAC6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNCC(C)c3ccccc3)c3ccc(C)cc32)cc1
InChIInChI=1S/C28H30N2O2/c1-19-9-12-22(13-10-19)18-30-26-15-20(2)11-14-24(26)25(27(30)28(31)32)17-29-16-21(3)23-7-5-4-6-8-23/h4-15,21,29H,16-18H2,1-3H3,(H,31,32)
InChIKeyGPFOCSPAIMBAHE-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.90
Rot. Bonds8

About 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid

6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208871) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
PubChem CID53208871
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNCC(C)c3ccccc3)c3ccc(C)cc32)cc1
InChIInChI=1S/C28H30N2O2/c1-19-9-12-22(13-10-19)18-30-26-15-20(2)11-14-24(26)25(27(30)28(31)32)17-29-16-21(3)23-7-5-4-6-8-23/h4-15,21,29H,16-18H2,1-3H3,(H,31,32)
InChIKeyGPFOCSPAIMBAHE-UHFFFAOYSA-N
XLogP5.90
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
5-Ethyl-1-(2-Fluoro-5-Nitrobenzyl)-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 56965234
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
CID 46398840
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240909
3-formyl-1-(4-vinylbenzyl)-1H-indole-2-carboxylic acid
CID 3544180
1-(2-fluorobenzyl)-3-formyl-1H-indole-2-carboxylic acid
CID 3640365

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid (CID 53208871) is 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(CNCC(C)c3ccccc3)c3ccc(C)cc32)cc1.
What is the InChIKey of 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
The InChIKey is GPFOCSPAIMBAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-19-9-12-22(13-10-19)18-30-26-15-20(2)11-14-24(26)25(27(30)28(31)32)17-29-16-21(3)23-7-5-4-6-8-23/h4-15,21,29H,16-18H2,1-3H3,(H,31,32).
What are the key properties of 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).