6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid

C21H14ClNO2 — CID 86698674

IUPAC6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C21H14ClNO2/c22-19-11-20-17(18(12-23-20)21(24)25)10-16(19)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,23H,(H,24,25)
InChIKeyFCDBPWNNYLPBHK-UHFFFAOYSA-N
MW347.80 g/mol
LogP5.85
Rot. Bonds3

About 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid

6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid (PubChem CID 86698674) has the molecular formula C21H14ClNO2 and a molecular weight of 347.80 g/mol. Its IUPAC name is 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid
PubChem CID86698674
Molecular FormulaC21H14ClNO2
Molecular Weight347.80 g/mol
Exact Mass347.07
IUPAC Name6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C21H14ClNO2/c22-19-11-20-17(18(12-23-20)21(24)25)10-16(19)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,23H,(H,24,25)
InChIKeyFCDBPWNNYLPBHK-UHFFFAOYSA-N
XLogP5.85
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.80
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid (CID 86698674) is 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is FCDBPWNNYLPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO2/c22-19-11-20-17(18(12-23-20)21(24)25)10-16(19)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,23H,(H,24,25).
What are the key properties of 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid?
6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-phenylphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).