3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid

C26H32N2O2 — CID 53207169

IUPAC3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNC3CCCC(C)C3C)c3ccccc32)cc1
InChIInChI=1S/C26H32N2O2/c1-17-11-13-20(14-12-17)16-28-24-10-5-4-8-21(24)22(25(28)26(29)30)15-27-23-9-6-7-18(2)19(23)3/h4-5,8,10-14,18-19,23,27H,6-7,9,15-16H2,1-3H3,(H,29,30)
InChIKeyBPOZBHDFRQVEKO-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.61
Rot. Bonds6

About 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid

3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53207169) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53207169
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNC3CCCC(C)C3C)c3ccccc32)cc1
InChIInChI=1S/C26H32N2O2/c1-17-11-13-20(14-12-17)16-28-24-10-5-4-8-21(24)22(25(28)26(29)30)15-27-23-9-6-7-18(2)19(23)3/h4-5,8,10-14,18-19,23,27H,6-7,9,15-16H2,1-3H3,(H,29,30)
InChIKeyBPOZBHDFRQVEKO-UHFFFAOYSA-N
XLogP5.61
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.61
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-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
CID 98766532
4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 92668559
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
2-[(2,3-dimethylcyclohexyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 112770347
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide
CID 156746212
3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide
CID 156746163

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (CID 53207169) is 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(CNC3CCCC(C)C3C)c3ccccc32)cc1.
What is the InChIKey of 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is BPOZBHDFRQVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-17-11-13-20(14-12-17)16-28-24-10-5-4-8-21(24)22(25(28)26(29)30)15-27-23-9-6-7-18(2)19(23)3/h4-5,8,10-14,18-19,23,27H,6-7,9,15-16H2,1-3H3,(H,29,30).
What are the key properties of 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).