1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one

C24H19F2N3O3S — CID 11590843

IUPAC1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one
SMILESCC(=O)CNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H19F2N3O3S/c1-15(30)12-27-19-6-7-20-22(11-19)28(13-16-8-17(25)10-18(26)9-16)14-24(20)33-23-5-3-2-4-21(23)29(31)32/h2-11,14,27H,12-13H2,1H3
InChIKeyQBGKDQIZNDJGFH-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.03
Rot. Bonds8

About 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one

1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one (PubChem CID 11590843) has the molecular formula C24H19F2N3O3S and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one
PubChem CID11590843
Molecular FormulaC24H19F2N3O3S
Molecular Weight467.50 g/mol
Exact Mass467.11
IUPAC Name1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one
SMILESCC(=O)CNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H19F2N3O3S/c1-15(30)12-27-19-6-7-20-22(11-19)28(13-16-8-17(25)10-18(26)9-16)14-24(20)33-23-5-3-2-4-21(23)29(31)32/h2-11,14,27H,12-13H2,1H3
InChIKeyQBGKDQIZNDJGFH-UHFFFAOYSA-N
XLogP6.03
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
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

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3643428
3-(2,4-dinitrophenyl)sulfanyl-1H-indole
CID 85980692
2-((1-(4-fluorobenzyl)-1H-indol-3-yl)thio)-N-(p-tolyl)acetamide
CID 4135625
2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3383567
2-(1-ethylindol-3-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 3397457
6-nitro-3-phenylsulfanyl-1H-indole
CID 138969834
2-((1-(3-fluorobenzyl)-1H-indol-3-yl)thio)-N-(p-tolyl)acetamide
CID 3298866
N-(4-ethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3654564
N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide
CID 10390014
[1-(3,5-Difluoro-benzyl)-3-(2-nitro-phenylsulfanyl)-1H-indol-6-ylamino]-acetonitrile
CID 11518048
1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine
CID 11547282
2-[[1-[(3,5-Difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one?
The IUPAC name of 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one (CID 11590843) is 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one?
The canonical SMILES for 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one is CC(=O)CNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one?
The InChIKey is QBGKDQIZNDJGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O3S/c1-15(30)12-27-19-6-7-20-22(11-19)28(13-16-8-17(25)10-18(26)9-16)14-24(20)33-23-5-3-2-4-21(23)29(31)32/h2-11,14,27H,12-13H2,1H3.
What are the key properties of 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one?
1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one has a molecular weight of 467.50 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one is sourced from PubChem (CID 11590843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).