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

C27H26N2O3 — CID 53207363

IUPAC1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C27H26N2O3/c1-3-19-11-13-20(14-12-19)18-29-25-10-5-4-9-23(25)24(26(29)27(30)31)17-28-16-21-7-6-8-22(15-21)32-2/h3-15,28H,1,16-18H2,2H3,(H,30,31)
InChIKeyXNKRVVLGHVMHFF-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.33
Rot. Bonds9

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

1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53207363) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53207363
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C27H26N2O3/c1-3-19-11-13-20(14-12-19)18-29-25-10-5-4-9-23(25)24(26(29)27(30)31)17-28-16-21-7-6-8-22(15-21)32-2/h3-15,28H,1,16-18H2,2H3,(H,30,31)
InChIKeyXNKRVVLGHVMHFF-UHFFFAOYSA-N
XLogP5.33
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
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
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207036
1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207369
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53207363) is 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid is C=Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(OC)c3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is XNKRVVLGHVMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-19-11-13-20(14-12-19)18-29-25-10-5-4-9-23(25)24(26(29)27(30)31)17-28-16-21-7-6-8-22(15-21)32-2/h3-15,28H,1,16-18H2,2H3,(H,30,31).
What are the key properties of 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid?
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).