1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one

C32H30N6O4 — CID 135815167

IUPAC1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one
SMILESCn1ccnc1-c1ccc(/N=C(\c2ccc(CCCN3CCCC3=O)cc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C32H30N6O4/c1-36-19-16-33-31(36)23-10-12-24(13-11-23)34-30(29-26-20-25(38(41)42)14-15-27(26)35-32(29)40)22-8-6-21(7-9-22)4-2-17-37-18-3-5-28(37)39/h6-16,19-20,35,40H,2-5,17-18H2,1H3/b34-30+
InChIKeyZBAJUCUSPMOFGS-VBMGMRCRSA-N
MW562.63 g/mol
LogP5.91
Rot. Bonds9

About 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one

1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one (PubChem CID 135815167) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one
PubChem CID135815167
Molecular FormulaC32H30N6O4
Molecular Weight562.63 g/mol
Exact Mass562.23
IUPAC Name1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one
SMILESCn1ccnc1-c1ccc(/N=C(\c2ccc(CCCN3CCCC3=O)cc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C32H30N6O4/c1-36-19-16-33-31(36)23-10-12-24(13-11-23)34-30(29-26-20-25(38(41)42)14-15-27(26)35-32(29)40)22-8-6-21(7-9-22)4-2-17-37-18-3-5-28(37)39/h6-16,19-20,35,40H,2-5,17-18H2,1H3/b34-30+
InChIKeyZBAJUCUSPMOFGS-VBMGMRCRSA-N
XLogP5.91
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-(2-hydroxy-5-nitro-1H-indol-3-yl)carbonimidoyl]phenyl]ethyl]pyrrolidin-2-one
CID 135815110
1-[[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]carbonimidoyl]phenyl]methyl]piperidin-2-one
CID 135815204
3-[C-[4-(3-aminopropyl)phenyl]-N-[4-[2-(1H-imidazol-5-yl)ethenyl]phenyl]carbonimidoyl]-5-nitro-1H-indol-2-ol
CID 173286981
1-[2-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 135622163
3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-[4-(2-pyrrolidin-1-ylethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57059222
methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135444750
3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135622002
3-[C-[4-(aminomethyl)phenyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135815208
N-[4-[[(2-hydroxy-5-nitro-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 135622191
5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 57071582
3-[N-[4-(2-ethyl-1H-imidazol-5-yl)phenyl]-C-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57160182
5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
CID 57142336

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one (CID 135815167) is 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one is Cn1ccnc1-c1ccc(/N=C(\c2ccc(CCCN3CCCC3=O)cc2)c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one?
The InChIKey is ZBAJUCUSPMOFGS-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-36-19-16-33-31(36)23-10-12-24(13-11-23)34-30(29-26-20-25(38(41)42)14-15-27(26)35-32(29)40)22-8-6-21(7-9-22)4-2-17-37-18-3-5-28(37)39/h6-16,19-20,35,40H,2-5,17-18H2,1H3/b34-30+.
What are the key properties of 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one?
1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one has a molecular weight of 562.63 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[C-(2-hydroxy-5-nitro-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 135815167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).