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

C39H39F3N4O4S — CID 163283682

IUPACtert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1cc2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H39F3N4O4S/c1-26-11-8-9-14-30(26)35-24-31-33(17-18-34-36(31)37(42)43-46(34)51(48,49)29-12-6-5-7-13-29)45(35)25-28-16-15-27(23-32(28)41)19-22-44(21-10-20-40)38(47)50-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3
InChIKeyMEQKRURTOXAVCF-UHFFFAOYSA-N
MW716.83 g/mol
LogP8.67
Rot. Bonds11

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

tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 163283682) 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-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID163283682
Molecular FormulaC39H39F3N4O4S
Molecular Weight716.83 g/mol
Exact Mass716.26
IUPAC Nametert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1cc2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H39F3N4O4S/c1-26-11-8-9-14-30(26)35-24-31-33(17-18-34-36(31)37(42)43-46(34)51(48,49)29-12-6-5-7-13-29)45(35)25-28-16-15-27(23-32(28)41)19-22-44(21-10-20-40)38(47)50-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3
InChIKeyMEQKRURTOXAVCF-UHFFFAOYSA-N
XLogP8.67
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 163283682) is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1cc2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is MEQKRURTOXAVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4O4S/c1-26-11-8-9-14-30(26)35-24-31-33(17-18-34-36(31)37(42)43-46(34)51(48,49)29-12-6-5-7-13-29)45(35)25-28-16-15-27(23-32(28)41)19-22-44(21-10-20-40)38(47)50-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-1-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]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-fluoro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 163283682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).