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

C39H40ClFN4O4S — CID 163283683

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

tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 163283683) has the molecular formula C39H40ClFN4O4S and a molecular weight of 715.29 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
• PubChem CID: 163283683
• Molecular Formula: C39H40ClFN4O4S
• Molecular Weight: 715.29 g/mol
• Exact Mass: 714.24
• IUPAC Name: tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
• SMILES: Cc1ccccc1-c1c(Cl)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H40ClFN4O4S/c1-27-11-8-9-14-31(27)37-36(40)35-32-25-42-45(50(47,48)30-12-6-5-7-13-30)33(32)19-20-34(35)44(37)26-29-17-15-28(16-18-29)21-24-43(23-10-22-41)38(46)49-39(2,3)4/h5-9,11-20,25H,10,21-24,26H2,1-4H3
• InChIKey: OGMSGBVRXCDAKE-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 86.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.29
LogP ≤ 5	9.04
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)-8-chloro-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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 163283683) is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-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)-8-chloro-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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(Cl)c2c3cnn(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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?

The InChIKey is OGMSGBVRXCDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN4O4S/c1-27-11-8-9-14-31(27)37-36(40)35-32-25-42-45(50(47,48)30-12-6-5-7-13-30)33(32)19-20-34(35)44(37)26-29-17-15-28(16-18-29)21-24-43(23-10-22-41)38(46)49-39(2,3)4/h5-9,11-20,25H,10,21-24,26H2,1-4H3.

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

tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 715.29 g/mol, XLogP of 9.04, 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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 163283683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).