2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C17H15ClN2O3S — CID 37162461

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H15ClN2O3S/c18-14-3-1-2-12(8-14)10-24-11-17(21)19-7-6-13-4-5-15(20(22)23)9-16(13)19/h1-5,8-9H,6-7,10-11H2
InChIKeyRCNWYWACRCMAGF-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.07
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 37162461) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID37162461
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H15ClN2O3S/c18-14-3-1-2-12(8-14)10-24-11-17(21)19-7-6-13-4-5-15(20(22)23)9-16(13)19/h1-5,8-9H,6-7,10-11H2
InChIKeyRCNWYWACRCMAGF-UHFFFAOYSA-N
XLogP4.07
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
furan-2-yl-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110287360
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 37162461) is 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is O=C(CSCc1cccc(Cl)c1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is RCNWYWACRCMAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-14-3-1-2-12(8-14)10-24-11-17(21)19-7-6-13-4-5-15(20(22)23)9-16(13)19/h1-5,8-9H,6-7,10-11H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 362.84 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 37162461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).