3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid

C29H23Cl2NO2S — CID 67571574

IUPAC3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid
SMILESCSc1c(C(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C29H23Cl2NO2S/c1-35-28-24(25(29(33)34)16-18-6-10-20(30)11-7-18)15-14-23-22-4-2-3-5-26(22)32(27(23)28)17-19-8-12-21(31)13-9-19/h2-15,25H,16-17H2,1H3,(H,33,34)
InChIKeyFVUQNSOKECEUNY-UHFFFAOYSA-N
MW520.48 g/mol
LogP8.28
Rot. Bonds7

About 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid

3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid (PubChem CID 67571574) has the molecular formula C29H23Cl2NO2S and a molecular weight of 520.48 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid
PubChem CID67571574
Molecular FormulaC29H23Cl2NO2S
Molecular Weight520.48 g/mol
Exact Mass519.08
IUPAC Name3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid
SMILESCSc1c(C(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C29H23Cl2NO2S/c1-35-28-24(25(29(33)34)16-18-6-10-20(30)11-7-18)15-14-23-22-4-2-3-5-26(22)32(27(23)28)17-19-8-12-21(31)13-9-19/h2-15,25H,16-17H2,1H3,(H,33,34)
InChIKeyFVUQNSOKECEUNY-UHFFFAOYSA-N
XLogP8.28
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid (CID 67571574) is 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid is CSc1c(C(Cc2ccc(Cl)cc2)C(=O)O)ccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid?
The InChIKey is FVUQNSOKECEUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO2S/c1-35-28-24(25(29(33)34)16-18-6-10-20(30)11-7-18)15-14-23-22-4-2-3-5-26(22)32(27(23)28)17-19-8-12-21(31)13-9-19/h2-15,25H,16-17H2,1H3,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid?
3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid has a molecular weight of 520.48 g/mol, XLogP of 8.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[9-[(4-chlorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]propanoic acid is sourced from PubChem (CID 67571574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).