N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C25H22N4O4S — CID 19298507

IUPACN-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H22N4O4S/c1-2-23(25(31)28-19-10-9-16-11-12-26-22(16)15-19)34-21-8-4-6-18(14-21)27-24(30)17-5-3-7-20(13-17)29(32)33/h3-15,23,26H,2H2,1H3,(H,27,30)(H,28,31)
InChIKeyBRJAOLKBJROHLZ-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.84
Rot. Bonds8

About N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 19298507) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID19298507
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC NameN-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H22N4O4S/c1-2-23(25(31)28-19-10-9-16-11-12-26-22(16)15-19)34-21-8-4-6-18(14-21)27-24(30)17-5-3-7-20(13-17)29(32)33/h3-15,23,26H,2H2,1H3,(H,27,30)(H,28,31)
InChIKeyBRJAOLKBJROHLZ-UHFFFAOYSA-N
XLogP5.84
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
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

N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
2-chloro-5-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905160
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 19298495
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905135
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910625
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 19298507) is N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is BRJAOLKBJROHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-2-23(25(31)28-19-10-9-16-11-12-26-22(16)15-19)34-21-8-4-6-18(14-21)27-24(30)17-5-3-7-20(13-17)29(32)33/h3-15,23,26H,2H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 474.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 19298507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).