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

C27H28N2O2 — CID 53208864

IUPAC6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNCc3ccccc3C)c3ccc(C)cc32)cc1
InChIInChI=1S/C27H28N2O2/c1-18-8-11-21(12-9-18)17-29-25-14-19(2)10-13-23(25)24(26(29)27(30)31)16-28-15-22-7-5-4-6-20(22)3/h4-14,28H,15-17H2,1-3H3,(H,30,31)
InChIKeyDBFJQRBLYWQLGC-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.60
Rot. Bonds7

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

6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208864) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53208864
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(CNCc3ccccc3C)c3ccc(C)cc32)cc1
InChIInChI=1S/C27H28N2O2/c1-18-8-11-21(12-9-18)17-29-25-14-19(2)10-13-23(25)24(26(29)27(30)31)16-28-15-22-7-5-4-6-20(22)3/h4-14,28H,15-17H2,1-3H3,(H,30,31)
InChIKeyDBFJQRBLYWQLGC-UHFFFAOYSA-N
XLogP5.60
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.60
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

6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208843
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53208864) is 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccccc3C)c3ccc(C)cc32)cc1.
What is the InChIKey of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is DBFJQRBLYWQLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18-8-11-21(12-9-18)17-29-25-14-19(2)10-13-23(25)24(26(29)27(30)31)16-28-15-22-7-5-4-6-20(22)3/h4-14,28H,15-17H2,1-3H3,(H,30,31).
What are the key properties of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid?
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 5.60, 7 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-methylphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).