3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid

C19H19ClN2O3 — CID 53208695

IUPAC3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C19H19ClN2O3/c1-22-17-9-14(25-2)6-7-15(17)16(18(22)19(23)24)11-21-10-12-4-3-5-13(20)8-12/h3-9,21H,10-11H2,1-2H3,(H,23,24)
InChIKeyHAYHSCPKUFYIEK-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.83
Rot. Bonds6

About 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid

3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid (PubChem CID 53208695) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
PubChem CID53208695
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C19H19ClN2O3/c1-22-17-9-14(25-2)6-7-15(17)16(18(22)19(23)24)11-21-10-12-4-3-5-13(20)8-12/h3-9,21H,10-11H2,1-2H3,(H,23,24)
InChIKeyHAYHSCPKUFYIEK-UHFFFAOYSA-N
XLogP3.83
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.83
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-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208431
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
6-methoxy-1-methyl-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208710
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208702
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
1-[(4-chlorophenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207253
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504
1-[(4-ethenylphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53207363
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid (CID 53208695) is 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid is COc1ccc2c(CNCc3cccc(Cl)c3)c(C(=O)O)n(C)c2c1.
What is the InChIKey of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
The InChIKey is HAYHSCPKUFYIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-22-17-9-14(25-2)6-7-15(17)16(18(22)19(23)24)11-21-10-12-4-3-5-13(20)8-12/h3-9,21H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid?
3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid has a molecular weight of 358.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorophenyl)methylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).