tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate

C28H26F3N3O4S — CID 66842448

IUPACtert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C28H26F3N3O4S/c1-27(2,3)38-26(35)32(4)20-12-13-21-23(15-20)33(16-18-8-7-9-19(14-18)28(29,30)31)17-25(21)39-24-11-6-5-10-22(24)34(36)37/h5-15,17H,16H2,1-4H3
InChIKeyKVNZAXMBXYYQHX-UHFFFAOYSA-N
MW557.59 g/mol
LogP8.14
Rot. Bonds6

About tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate

tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate (PubChem CID 66842448) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
PubChem CID66842448
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Nametert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C28H26F3N3O4S/c1-27(2,3)38-26(35)32(4)20-12-13-21-23(15-20)33(16-18-8-7-9-19(14-18)28(29,30)31)17-25(21)39-24-11-6-5-10-22(24)34(36)37/h5-15,17H,16H2,1-4H3
InChIKeyKVNZAXMBXYYQHX-UHFFFAOYSA-N
XLogP8.14
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
CID 66842172
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate
CID 141249718
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
CID 58659109
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
CID 178072281

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate (CID 66842448) is tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate?
The InChIKey is KVNZAXMBXYYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-27(2,3)38-26(35)32(4)20-12-13-21-23(15-20)33(16-18-8-7-9-19(14-18)28(29,30)31)17-25(21)39-24-11-6-5-10-22(24)34(36)37/h5-15,17H,16H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate?
tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate has a molecular weight of 557.59 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate is sourced from PubChem (CID 66842448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).