[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C24H20N4O6S — CID 4013956

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O6S/c29-22(26-16-5-3-6-17(12-16)28(32)33)14-34-24(31)20(27-23(30)21-9-4-10-35-21)11-15-13-25-19-8-2-1-7-18(15)19/h1-10,12-13,20,25H,11,14H2,(H,26,29)(H,27,30)
InChIKeyJMIMMLSJXBKNMR-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.66
Rot. Bonds9

About [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 4013956) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID4013956
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O6S/c29-22(26-16-5-3-6-17(12-16)28(32)33)14-34-24(31)20(27-23(30)21-9-4-10-35-21)11-15-13-25-19-8-2-1-7-18(15)19/h1-10,12-13,20,25H,11,14H2,(H,26,29)(H,27,30)
InChIKeyJMIMMLSJXBKNMR-UHFFFAOYSA-N
XLogP3.66
TPSA143.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 3624220
[2-(2,5-difluoroanilino)-2-oxoethyl] (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 2341715
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 42552078
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 42901430
N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 60515010
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2389155
(2-chlorophenyl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23738438
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]thiophene-2-carboxamide
CID 40797397
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 4013956) is [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is JMIMMLSJXBKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c29-22(26-16-5-3-6-17(12-16)28(32)33)14-34-24(31)20(27-23(30)21-9-4-10-35-21)11-15-13-25-19-8-2-1-7-18(15)19/h1-10,12-13,20,25H,11,14H2,(H,26,29)(H,27,30).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
[2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 492.51 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 4013956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).