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

C22H15Cl2NO2 — CID 22310972

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(-c3ccccc3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2NO2/c23-18-10-9-14(11-19(18)24)13-25-20-8-4-7-16(15-5-2-1-3-6-15)17(20)12-21(25)22(26)27/h1-12H,13H2,(H,26,27)
InChIKeyRJWFHPXVPVCBPQ-UHFFFAOYSA-N
MW396.27 g/mol
LogP6.36
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid (PubChem CID 22310972) has the molecular formula C22H15Cl2NO2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
PubChem CID22310972
Molecular FormulaC22H15Cl2NO2
Molecular Weight396.27 g/mol
Exact Mass395.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(-c3ccccc3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2NO2/c23-18-10-9-14(11-19(18)24)13-25-20-8-4-7-16(15-5-2-1-3-6-15)17(20)12-21(25)22(26)27/h1-12H,13H2,(H,26,27)
InChIKeyRJWFHPXVPVCBPQ-UHFFFAOYSA-N
XLogP6.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid (CID 22310972) is 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid is O=C(O)c1cc2c(-c3ccccc3)cccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid?
The InChIKey is RJWFHPXVPVCBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO2/c23-18-10-9-14(11-19(18)24)13-25-20-8-4-7-16(15-5-2-1-3-6-15)17(20)12-21(25)22(26)27/h1-12H,13H2,(H,26,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid has a molecular weight of 396.27 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid is sourced from PubChem (CID 22310972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).