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

C23H18N4O4S — CID 19298489

IUPACN-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C23H18N4O4S/c28-22(25-18-8-7-15-9-10-24-21(15)13-18)14-32-20-6-2-4-17(12-20)26-23(29)16-3-1-5-19(11-16)27(30)31/h1-13,24H,14H2,(H,25,28)(H,26,29)
InChIKeySZNVIOKMFGCIGW-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.06
Rot. Bonds7

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

N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 19298489) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID19298489
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC NameN-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C23H18N4O4S/c28-22(25-18-8-7-15-9-10-24-21(15)13-18)14-32-20-6-2-4-17(12-20)26-23(29)16-3-1-5-19(11-16)27(30)31/h1-13,24H,14H2,(H,25,28)(H,26,29)
InChIKeySZNVIOKMFGCIGW-UHFFFAOYSA-N
XLogP5.06
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.06
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-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
4-fluoro-N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913097
N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 19298507
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18900813

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 19298489) is N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is SZNVIOKMFGCIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-22(25-18-8-7-15-9-10-24-21(15)13-18)14-32-20-6-2-4-17(12-20)26-23(29)16-3-1-5-19(11-16)27(30)31/h1-13,24H,14H2,(H,25,28)(H,26,29).
What are the key properties of N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 446.49 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 19298489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).