N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide

C18H17N3O4S — CID 27355024

IUPACN-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H17N3O4S/c1-12(22)19-14-2-5-16(6-3-14)26-11-18(23)20-9-8-13-10-15(21(24)25)4-7-17(13)20/h2-7,10H,8-9,11H2,1H3,(H,19,22)
InChIKeyRUBHNOKBCUAKCD-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.23
Rot. Bonds5

About N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 27355024) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID27355024
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H17N3O4S/c1-12(22)19-14-2-5-16(6-3-14)26-11-18(23)20-9-8-13-10-15(21(24)25)4-7-17(13)20/h2-7,10H,8-9,11H2,1H3,(H,19,22)
InChIKeyRUBHNOKBCUAKCD-UHFFFAOYSA-N
XLogP3.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 24556675
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 27310684
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55450071
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide
CID 97094909

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 27355024) is N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is RUBHNOKBCUAKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12(22)19-14-2-5-16(6-3-14)26-11-18(23)20-9-8-13-10-15(21(24)25)4-7-17(13)20/h2-7,10H,8-9,11H2,1H3,(H,19,22).
What are the key properties of N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 27355024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).