methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

C40H37FN4O5S2 — CID 159722288

About methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate

methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (PubChem CID 159722288) has the molecular formula C40H37FN4O5S2 and a molecular weight of 736.89 g/mol. Its IUPAC name is methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
• PubChem CID: 159722288
• Molecular Formula: C40H37FN4O5S2
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.22
• IUPAC Name: methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cc(C)cc2c1ccn2CCCC(=O)c1nccs1
• InChI: InChI=1S/C40H37FN4O5S2/c1-23(2)35-36(30-19-25(4)20-32-28(30)12-16-44(32)15-6-7-34(46)39-42-14-18-51-39)38(40(47)50-5)43-37(35)31-21-26(41)22-33-29(31)13-17-45(33)52(48,49)27-10-8-24(3)9-11-27/h8-14,16-23,43H,6-7,15H2,1-5H3
• InChIKey: KKNHIMKVYXMPPN-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate (CID 159722288) is methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2cc(F)cc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1-c1cc(C)cc2c1ccn2CCCC(=O)c1nccs1.

What is the InChIKey of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

The InChIKey is KKNHIMKVYXMPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN4O5S2/c1-23(2)35-36(30-19-25(4)20-32-28(30)12-16-44(32)15-6-7-34(46)39-42-14-18-51-39)38(40(47)50-5)43-37(35)31-21-26(41)22-33-29(31)13-17-45(33)52(48,49)27-10-8-24(3)9-11-27/h8-14,16-23,43H,6-7,15H2,1-5H3.

What are the key properties of methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate?

methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate has a molecular weight of 736.89 g/mol, XLogP of 9.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[6-methyl-1-[4-oxo-4-(1,3-thiazol-2-yl)butyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159722288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).