3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid

C26H23ClN2O2 — CID 53207354

IUPAC3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H23ClN2O2/c1-2-18-7-9-20(10-8-18)17-29-24-6-4-3-5-22(24)23(25(29)26(30)31)16-28-15-19-11-13-21(27)14-12-19/h2-14,28H,1,15-17H2,(H,30,31)
InChIKeySIOGBMXQHSWFBR-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.97
Rot. Bonds8

About 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid

3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53207354) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53207354
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H23ClN2O2/c1-2-18-7-9-20(10-8-18)17-29-24-6-4-3-5-22(24)23(25(29)26(30)31)16-28-15-19-11-13-21(27)14-12-19/h2-14,28H,1,15-17H2,(H,30,31)
InChIKeySIOGBMXQHSWFBR-UHFFFAOYSA-N
XLogP5.97
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.97
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

3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207369
1-[(4-chlorophenyl)methyl]-3-[[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]methyl]indole-2-carboxylic acid
CID 98766532
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
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
1-[(4-chlorophenyl)methyl]-3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207277

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid (CID 53207354) is 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid is C=Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccc(Cl)cc3)c3ccccc32)cc1.
What is the InChIKey of 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is SIOGBMXQHSWFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-2-18-7-9-20(10-8-18)17-29-24-6-4-3-5-22(24)23(25(29)26(30)31)16-28-15-19-11-13-21(27)14-12-19/h2-14,28H,1,15-17H2,(H,30,31).
What are the key properties of 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid?
3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 430.94 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methylamino]methyl]-1-[(4-ethenylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).