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;methanethiol

C40H43F3N4O4S2 — CID 155589996

IUPACtert-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;methanethiol
SMILESCS.Cc1ccccc1-c1c(F)c2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H39F3N4O4S.CH4S/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;1-2/h5-9,11-20H,10,21-25H2,1-4H3;2H,1H3
InChIKeyJEQISCLJYCYXMP-UHFFFAOYSA-N
MW764.94 g/mol
LogP9.22
Rot. Bonds11

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;methanethiol

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;methanethiol (PubChem CID 155589996) has the molecular formula C40H43F3N4O4S2 and a molecular weight of 764.94 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;methanethiol.

Molecular Properties

Compound Nametert-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;methanethiol
PubChem CID155589996
Molecular FormulaC40H43F3N4O4S2
Molecular Weight764.94 g/mol
Exact Mass764.27
IUPAC Nametert-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;methanethiol
SMILESCS.Cc1ccccc1-c1c(F)c2c3c(F)nn(S(=O)(=O)c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H39F3N4O4S.CH4S/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;1-2/h5-9,11-20H,10,21-25H2,1-4H3;2H,1H3
InChIKeyJEQISCLJYCYXMP-UHFFFAOYSA-N
XLogP9.22
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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 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
Tert-butyl 4-[6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]indazol-2-yl]piperidine-1-carboxylate
CID 118382593
tert-butyl 4-(5-(6-fluoro-1-(phenylsulfonyl)-1H-indol-3-yl)-1H-indazol-1-yl)piperidine-1-carboxylate
CID 118382672

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;methanethiol?
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;methanethiol (CID 155589996) 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;methanethiol.
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;methanethiol?
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;methanethiol is CS.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;methanethiol?
The InChIKey is JEQISCLJYCYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4O4S.CH4S/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;1-2/h5-9,11-20H,10,21-25H2,1-4H3;2H,1H3.
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;methanethiol?
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;methanethiol has a molecular weight of 764.94 g/mol, XLogP of 9.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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;methanethiol is sourced from PubChem (CID 155589996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).