6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C16H10Cl3NO2 — CID 22311000

IUPAC6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(Cl)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl3NO2/c17-11-3-2-10-6-15(16(21)22)20(14(10)7-11)8-9-1-4-12(18)13(19)5-9/h1-7H,8H2,(H,21,22)
InChIKeyCFZWZOOHTJWCPX-UHFFFAOYSA-N
MW354.62 g/mol
LogP5.35
Rot. Bonds3

About 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22311000) has the molecular formula C16H10Cl3NO2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22311000
Molecular FormulaC16H10Cl3NO2
Molecular Weight354.62 g/mol
Exact Mass352.98
IUPAC Name6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(Cl)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl3NO2/c17-11-3-2-10-6-15(16(21)22)20(14(10)7-11)8-9-1-4-12(18)13(19)5-9/h1-7H,8H2,(H,21,22)
InChIKeyCFZWZOOHTJWCPX-UHFFFAOYSA-N
XLogP5.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 22311000) is 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccc(Cl)cc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is CFZWZOOHTJWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO2/c17-11-3-2-10-6-15(16(21)22)20(14(10)7-11)8-9-1-4-12(18)13(19)5-9/h1-7H,8H2,(H,21,22).
What are the key properties of 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 354.62 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22311000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).