tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate

C39H39F3N4O4S — CID 155589997

About tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 155589997) has the molecular formula C39H39F3N4O4S and a molecular weight of 716.83 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
• PubChem CID: 155589997
• Molecular Formula: C39H39F3N4O4S
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.26
• IUPAC Name: tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
• SMILES: Cc1ccccc1-c1c(F)c2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H39F3N4O4S/c1-26-11-8-9-14-30(26)36-35(41)33-31(19-20-32-34(33)37(42)43-46(32)51(48,49)29-12-6-5-7-13-29)45(36)25-28-17-15-27(16-18-28)21-24-44(23-10-22-40)38(47)50-39(2,3)4/h5-9,11-20H,10,21-25H2,1-4H3
• InChIKey: KSCLPHJOVCUYDR-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 86.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 155589997) is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(F)c2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?

The InChIKey is KSCLPHJOVCUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4O4S/c1-26-11-8-9-14-30(26)36-35(41)33-31(19-20-32-34(33)37(42)43-46(32)51(48,49)29-12-6-5-7-13-29)45(36)25-28-17-15-27(16-18-28)21-24-44(23-10-22-40)38(47)50-39(2,3)4/h5-9,11-20H,10,21-25H2,1-4H3.

What are the key properties of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?

tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 716.83 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1,8-difluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 155589997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).