1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid

C16H11Cl2NO2 — CID 65317256

IUPAC1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3cc(Cl)ccc3Cl)c2c1
InChIInChI=1S/C16H11Cl2NO2/c17-13-3-4-14(18)12(7-13)9-19-6-5-10-1-2-11(16(20)21)8-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyCKWQFFOAYKXERH-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.69
Rot. Bonds3

About 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid

1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid (PubChem CID 65317256) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
PubChem CID65317256
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2ccn(Cc3cc(Cl)ccc3Cl)c2c1
InChIInChI=1S/C16H11Cl2NO2/c17-13-3-4-14(18)12(7-13)9-19-6-5-10-1-2-11(16(20)21)8-15(10)19/h1-8H,9H2,(H,20,21)
InChIKeyCKWQFFOAYKXERH-UHFFFAOYSA-N
XLogP4.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid (CID 65317256) is 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid is O=C(O)c1ccc2ccn(Cc3cc(Cl)ccc3Cl)c2c1.
What is the InChIKey of 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid?
The InChIKey is CKWQFFOAYKXERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-13-3-4-14(18)12(7-13)9-19-6-5-10-1-2-11(16(20)21)8-15(10)19/h1-8H,9H2,(H,20,21).
What are the key properties of 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid?
1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid has a molecular weight of 320.18 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 65317256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).