5-chloro-1-methyl-3-phenylindole-2-carboxylic acid

C16H12ClNO2 — CID 15290330

IUPAC5-chloro-1-methyl-3-phenylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO2/c1-18-13-8-7-11(17)9-12(13)14(15(18)16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeySKBHXXZKKLDGER-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.20
Rot. Bonds2

About 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid

5-chloro-1-methyl-3-phenylindole-2-carboxylic acid (PubChem CID 15290330) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-methyl-3-phenylindole-2-carboxylic acid
PubChem CID15290330
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name5-chloro-1-methyl-3-phenylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO2/c1-18-13-8-7-11(17)9-12(13)14(15(18)16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeySKBHXXZKKLDGER-UHFFFAOYSA-N
XLogP4.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid?
The IUPAC name of 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid (CID 15290330) is 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid is Cn1c(C(=O)O)c(-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid?
The InChIKey is SKBHXXZKKLDGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-18-13-8-7-11(17)9-12(13)14(15(18)16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20).
What are the key properties of 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid?
5-chloro-1-methyl-3-phenylindole-2-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-phenylindole-2-carboxylic acid is sourced from PubChem (CID 15290330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).