3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid

C20H22N2O2 — CID 53208799

IUPAC3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C20H22N2O2/c1-3-22-18-11-14(2)9-10-16(18)17(19(22)20(23)24)13-21-12-15-7-5-4-6-8-15/h4-11,21H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyPEOPQKIJXYNWFU-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.96
Rot. Bonds6

About 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid

3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid (PubChem CID 53208799) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
PubChem CID53208799
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C20H22N2O2/c1-3-22-18-11-14(2)9-10-16(18)17(19(22)20(23)24)13-21-12-15-7-5-4-6-8-15/h4-11,21H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyPEOPQKIJXYNWFU-UHFFFAOYSA-N
XLogP3.96
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.96
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-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208807
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
1-benzyl-3-[[(2,3-dimethoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208843
3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208813
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871
1-ethyl-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53207032
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid (CID 53208799) is 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CNCc2ccccc2)c2ccc(C)cc21.
What is the InChIKey of 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The InChIKey is PEOPQKIJXYNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-22-18-11-14(2)9-10-16(18)17(19(22)20(23)24)13-21-12-15-7-5-4-6-8-15/h4-11,21H,3,12-13H2,1-2H3,(H,23,24).
What are the key properties of 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).