6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid

C21H24N2O3 — CID 53208710

IUPAC6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCC(C)c3ccccc3)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C21H24N2O3/c1-14(15-7-5-4-6-8-15)12-22-13-18-17-10-9-16(26-3)11-19(17)23(2)20(18)21(24)25/h4-11,14,22H,12-13H2,1-3H3,(H,24,25)
InChIKeyCHJQEJFXECQDHV-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.78
Rot. Bonds7

About 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid

6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208710) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
PubChem CID53208710
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCC(C)c3ccccc3)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C21H24N2O3/c1-14(15-7-5-4-6-8-15)12-22-13-18-17-10-9-16(26-3)11-19(17)23(2)20(18)21(24)25/h4-11,14,22H,12-13H2,1-3H3,(H,24,25)
InChIKeyCHJQEJFXECQDHV-UHFFFAOYSA-N
XLogP3.78
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.78
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

3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208695
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208702
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871
3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
CID 84632711
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 4661483
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208792
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
(2R)-2-[2-(4-methoxyphenyl)propylamino]-2-phenylacetic acid
CID 122038070

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid (CID 53208710) is 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid is COc1ccc2c(CNCC(C)c3ccccc3)c(C(=O)O)n(C)c2c1.
What is the InChIKey of 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
The InChIKey is CHJQEJFXECQDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(15-7-5-4-6-8-15)12-22-13-18-17-10-9-16(26-3)11-19(17)23(2)20(18)21(24)25/h4-11,14,22H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid?
6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).