methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate

C35H29FN2O6S — CID 155285009

About methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate

methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate (PubChem CID 155285009) has the molecular formula C35H29FN2O6S and a molecular weight of 624.69 g/mol. Its IUPAC name is methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate
• PubChem CID: 155285009
• Molecular Formula: C35H29FN2O6S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.17
• IUPAC Name: methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4ccn(S(=O)(=O)c5ccccc5)c4cc23)cc1
• InChI: InChI=1S/C35H29FN2O6S/c1-43-34(39)24-9-7-23(8-10-24)32-29-22-30-25(15-18-37(30)45(41,42)28-5-3-2-4-6-28)21-31(29)38(27-13-11-26(36)12-14-27)33(32)35(40)16-19-44-20-17-35/h2-15,18,21-22,40H,16-17,19-20H2,1H3
• InChIKey: VRSXSCLWCPCEFP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?

The IUPAC name of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate (CID 155285009) is methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate.

What is the SMILES notation for methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?

The canonical SMILES for methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate is COC(=O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4ccn(S(=O)(=O)c5ccccc5)c4cc23)cc1.

What is the InChIKey of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?

The InChIKey is VRSXSCLWCPCEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN2O6S/c1-43-34(39)24-9-7-23(8-10-24)32-29-22-30-25(15-18-37(30)45(41,42)28-5-3-2-4-6-28)21-31(29)38(27-13-11-26(36)12-14-27)33(32)35(40)16-19-44-20-17-35/h2-15,18,21-22,40H,16-17,19-20H2,1H3.

What are the key properties of methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate?

methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate has a molecular weight of 624.69 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate is sourced from PubChem (CID 155285009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).