2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid

C29H18ClFN2O4S2 — CID 156685586

About 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid

2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 156685586) has the molecular formula C29H18ClFN2O4S2 and a molecular weight of 577.06 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 156685586
• Molecular Formula: C29H18ClFN2O4S2
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.04
• IUPAC Name: 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(C3CC3C(=O)O)c2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C29H18ClFN2O4S2/c1-32-28-21(11-12-38-28)26-24-14-19(31)7-10-25(24)33(39(36,37)20-8-5-18(30)6-9-20)27(26)17-4-2-3-16(13-17)22-15-23(22)29(34)35/h2-14,22-23H,15H2,(H,34,35)
• InChIKey: BELPORGIDLKSLK-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 156685586) is 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid is [C-]#[N+]c1sccc1-c1c(-c2cccc(C3CC3C(=O)O)c2)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc12.

What is the InChIKey of 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is BELPORGIDLKSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClFN2O4S2/c1-32-28-21(11-12-38-28)26-24-14-19(31)7-10-25(24)33(39(36,37)20-8-5-18(30)6-9-20)27(26)17-4-2-3-16(13-17)22-15-23(22)29(34)35/h2-14,22-23H,15H2,(H,34,35).

What are the key properties of 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid?

2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 577.06 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156685586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).