1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride

C23H20ClF2N3O2S — CID 172755973

IUPAC1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
SMILESCN(C)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.Cl
InChIInChI=1S/C23H19F2N3O2S.ClH/c1-26(2)18-7-8-19-21(12-18)27(13-15-9-16(24)11-17(25)10-15)14-23(19)31-22-6-4-3-5-20(22)28(29)30;/h3-12,14H,13H2,1-2H3;1H
InChIKeyLAJRQQDLZONBBF-UHFFFAOYSA-N
MW475.95 g/mol
LogP6.51
Rot. Bonds6

About 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride

1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride (PubChem CID 172755973) has the molecular formula C23H20ClF2N3O2S and a molecular weight of 475.95 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
PubChem CID172755973
Molecular FormulaC23H20ClF2N3O2S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Name1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
SMILESCN(C)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.Cl
InChIInChI=1S/C23H19F2N3O2S.ClH/c1-26(2)18-7-8-19-21(12-18)27(13-15-9-16(24)11-17(25)10-15)14-23(19)31-22-6-4-3-5-20(22)28(29)30;/h3-12,14H,13H2,1-2H3;1H
InChIKeyLAJRQQDLZONBBF-UHFFFAOYSA-N
XLogP6.51
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[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
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
CID 66842448
tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
CID 66842172
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
CID 58659109
3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
CID 66776007
N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
CID 69464227
1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
CID 58192962
N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
CID 89066687
4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
CID 158325529
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride (CID 172755973) is 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride is CN(C)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.Cl.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride?
The InChIKey is LAJRQQDLZONBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S.ClH/c1-26(2)18-7-8-19-21(12-18)27(13-15-9-16(24)11-17(25)10-15)14-23(19)31-22-6-4-3-5-20(22)28(29)30;/h3-12,14H,13H2,1-2H3;1H.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride?
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride has a molecular weight of 475.95 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride is sourced from PubChem (CID 172755973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).