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

C39H39ClF2N4O4S — CID 155589983

IUPACtert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(Cl)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H39ClF2N4O4S/c1-26-11-8-9-14-30(26)37-36(40)35-31-24-43-46(51(48,49)29-12-6-5-7-13-29)33(31)17-18-34(35)45(37)25-28-16-15-27(23-32(28)42)19-22-44(21-10-20-41)38(47)50-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3
InChIKeyLESWNOPZMDQTRI-UHFFFAOYSA-N
MW733.28 g/mol
LogP9.18
Rot. Bonds11

About tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 155589983) has the molecular formula C39H39ClF2N4O4S and a molecular weight of 733.28 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]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID155589983
Molecular FormulaC39H39ClF2N4O4S
Molecular Weight733.28 g/mol
Exact Mass732.23
IUPAC Nametert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(Cl)c2c3cnn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H39ClF2N4O4S/c1-26-11-8-9-14-30(26)37-36(40)35-31-24-43-46(51(48,49)29-12-6-5-7-13-29)33(31)17-18-34(35)45(37)25-28-16-15-27(23-32(28)42)19-22-44(21-10-20-41)38(47)50-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3
InChIKeyLESWNOPZMDQTRI-UHFFFAOYSA-N
XLogP9.18
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-(5,6-difluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazole-1-carboxylate
CID 118059922
tert-butyl 4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazole-1-carboxylate
CID 118060266
tert-butyl 4-((4-(5,6-difluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 118060277
tert-butyl 4-((4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 118060320
tert-butyl 4-(1-(phenylsulfonyl)-6-(trifluoromethyl)-1H-indol-3-yl)-1H-pyrazole-1-carboxylate
CID 118060358
tert-butyl 4-(4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118060707
tert-butyl 3-((4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-pyrazol-1-yl)methyl)azetidine-1-carboxylate
CID 118060745
tert-butyl 4-((4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-5-methyl-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 118065524
tert-butyl 4-((4-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-3-methyl-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 118065551
tert-butyl 4-(5-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-2H-indazol-2-yl)piperidine-1-carboxylate
CID 118382283
tert-butyl 4-((5-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-indazol-1-yl)methyl)piperidine-1-carboxylate
CID 118382431
1-(4-((6-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-2H-indazol-2-yl)methyl)piperidin-1-yl)ethanone
CID 118382555

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]-3-fluorophenyl]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]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 155589983) is tert-butyl N-[2-[4-[[3-(benzenesulfonyl)-8-chloro-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)-8-chloro-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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(Cl)c2c3cnn(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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is LESWNOPZMDQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF2N4O4S/c1-26-11-8-9-14-30(26)37-36(40)35-31-24-43-46(51(48,49)29-12-6-5-7-13-29)33(31)17-18-34(35)45(37)25-28-16-15-27(23-32(28)42)19-22-44(21-10-20-41)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)-8-chloro-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)-8-chloro-7-(2-methylphenyl)pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 733.28 g/mol, XLogP of 9.18, 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]-3-fluorophenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 155589983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).