4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid

C28H26ClNO4S — CID 175274000

About 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid

4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid (PubChem CID 175274000) has the molecular formula C28H26ClNO4S and a molecular weight of 508.04 g/mol. Its IUPAC name is 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid
• PubChem CID: 175274000
• Molecular Formula: C28H26ClNO4S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.13
• IUPAC Name: 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid
• SMILES: CC(C)c1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C28H26ClNO4S/c1-19(2)22-9-5-20(6-10-22)4-3-15-35(33,34)30-26(18-24-17-25(29)13-14-27(24)30)16-21-7-11-23(12-8-21)28(31)32/h3-14,17-19H,15-16H2,1-2H3,(H,31,32)
• InChIKey: SFOLFJSWWWPZOR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 76.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid?

The IUPAC name of 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid (CID 175274000) is 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid is CC(C)c1ccc(C=CCS(=O)(=O)n2c(Cc3ccc(C(=O)O)cc3)cc3cc(Cl)ccc32)cc1.

What is the InChIKey of 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid?

The InChIKey is SFOLFJSWWWPZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4S/c1-19(2)22-9-5-20(6-10-22)4-3-15-35(33,34)30-26(18-24-17-25(29)13-14-27(24)30)16-21-7-11-23(12-8-21)28(31)32/h3-14,17-19H,15-16H2,1-2H3,(H,31,32).

What are the key properties of 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid?

4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid has a molecular weight of 508.04 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-1-[3-(4-propan-2-ylphenyl)prop-2-enylsulfonyl]indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 175274000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).