2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid

C32H22ClNO2 — CID 164619050

IUPAC2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2Cc1cccc2ccccc12
InChIInChI=1S/C32H22ClNO2/c33-24-12-6-10-22(18-24)29-20-34(19-23-11-5-9-21-8-1-2-13-25(21)23)30-17-7-16-27(31(29)30)26-14-3-4-15-28(26)32(35)36/h1-18,20H,19H2,(H,35,36)
InChIKeyZAXCMHZZKISMCD-UHFFFAOYSA-N
MW487.99 g/mol
LogP8.53
Rot. Bonds5

About 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid

2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid (PubChem CID 164619050) has the molecular formula C32H22ClNO2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
PubChem CID164619050
Molecular FormulaC32H22ClNO2
Molecular Weight487.99 g/mol
Exact Mass487.13
IUPAC Name2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2Cc1cccc2ccccc12
InChIInChI=1S/C32H22ClNO2/c33-24-12-6-10-22(18-24)29-20-34(19-23-11-5-9-21-8-1-2-13-25(21)23)30-17-7-16-27(31(29)30)26-14-3-4-15-28(26)32(35)36/h1-18,20H,19H2,(H,35,36)
InChIKeyZAXCMHZZKISMCD-UHFFFAOYSA-N
XLogP8.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10454432
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
4-(7,7,10,10-Tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10479804
(S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765672
(S)-4'-((5-((1-(3-chlorophenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389233
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
4-[3-(2-Chloro-6-methylbenzoyl)indol-1-yl]benzoic acid
CID 121480642
4-(1-Benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 9983016

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid (CID 164619050) is 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2Cc1cccc2ccccc12.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
The InChIKey is ZAXCMHZZKISMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClNO2/c33-24-12-6-10-22(18-24)29-20-34(19-23-11-5-9-21-8-1-2-13-25(21)23)30-17-7-16-27(31(29)30)26-14-3-4-15-28(26)32(35)36/h1-18,20H,19H2,(H,35,36).
What are the key properties of 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid?
2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid has a molecular weight of 487.99 g/mol, XLogP of 8.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 164619050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).