1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid

C17H13Cl2NO3 — CID 22310945

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO3/c1-23-12-3-5-15-11(7-12)8-16(17(21)22)20(15)9-10-2-4-13(18)14(19)6-10/h2-8H,9H2,1H3,(H,21,22)
InChIKeyYVHGTJBUUUTIDE-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.70
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid (PubChem CID 22310945) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid
PubChem CID22310945
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO3/c1-23-12-3-5-15-11(7-12)8-16(17(21)22)20(15)9-10-2-4-13(18)14(19)6-10/h2-8H,9H2,1H3,(H,21,22)
InChIKeyYVHGTJBUUUTIDE-UHFFFAOYSA-N
XLogP4.70
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid (CID 22310945) is 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid is COc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid?
The InChIKey is YVHGTJBUUUTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-23-12-3-5-15-11(7-12)8-16(17(21)22)20(15)9-10-2-4-13(18)14(19)6-10/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid has a molecular weight of 350.20 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 22310945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).