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

C25H29ClN2O2 — CID 98766532

IUPAC1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
SMILESC[C@H]1[C@H](C)CCC[C@H]1NCc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H29ClN2O2/c1-16-6-5-8-22(17(16)2)27-14-21-20-7-3-4-9-23(20)28(24(21)25(29)30)15-18-10-12-19(26)13-11-18/h3-4,7,9-13,16-17,22,27H,5-6,8,14-15H2,1-2H3,(H,29,30)/t16-,17+,22-/m1/s1
InChIKeyLOURYDCJDKMJNK-HYFFOGBASA-N
MW424.97 g/mol
LogP5.96
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid (PubChem CID 98766532) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
PubChem CID98766532
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
SMILESC[C@H]1[C@H](C)CCC[C@H]1NCc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H29ClN2O2/c1-16-6-5-8-22(17(16)2)27-14-21-20-7-3-4-9-23(20)28(24(21)25(29)30)15-18-10-12-19(26)13-11-18/h3-4,7,9-13,16-17,22,27H,5-6,8,14-15H2,1-2H3,(H,29,30)/t16-,17+,22-/m1/s1
InChIKeyLOURYDCJDKMJNK-HYFFOGBASA-N
XLogP5.96
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207169
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
CID 53207354
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
4-[[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 92668559
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 126457150
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
1-benzyl-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207194
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid (CID 98766532) is 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid is C[C@H]1[C@H](C)CCC[C@H]1NCc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid?
The InChIKey is LOURYDCJDKMJNK-HYFFOGBASA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-16-6-5-8-22(17(16)2)27-14-21-20-7-3-4-9-23(20)28(24(21)25(29)30)15-18-10-12-19(26)13-11-18/h3-4,7,9-13,16-17,22,27H,5-6,8,14-15H2,1-2H3,(H,29,30)/t16-,17+,22-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid has a molecular weight of 424.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 98766532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).