1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol

C60H46N10O2 — CID 139199452

IUPAC1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol
SMILESOc1c(/C(=N/CCc2ccccn2)c2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1.Oc1c(/C(=N/CCc2ccccn2)c2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1
InChIInChI=1S/2C30H23N5O/c2*36-30-26(27(21-11-3-1-4-12-21)32-20-18-22-13-9-10-19-31-22)28-29(35(30)23-14-5-2-6-15-23)34-25-17-8-7-16-24(25)33-28/h2*1-17,19,36H,18,20H2/b2*32-27+
InChIKeyDADSVZGAFMUDHF-ICLOJINFSA-N
MW939.10 g/mol
LogP11.51
Rot. Bonds12

About 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol

1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol (PubChem CID 139199452) has the molecular formula C60H46N10O2 and a molecular weight of 939.10 g/mol. Its IUPAC name is 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol.

Molecular Properties

Compound Name1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol
PubChem CID139199452
Molecular FormulaC60H46N10O2
Molecular Weight939.10 g/mol
Exact Mass938.38
IUPAC Name1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol
SMILESOc1c(/C(=N/CCc2ccccn2)c2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1.Oc1c(/C(=N/CCc2ccccn2)c2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1
InChIInChI=1S/2C30H23N5O/c2*36-30-26(27(21-11-3-1-4-12-21)32-20-18-22-13-9-10-19-31-22)28-29(35(30)23-14-5-2-6-15-23)34-25-17-8-7-16-24(25)33-28/h2*1-17,19,36H,18,20H2/b2*32-27+
InChIKeyDADSVZGAFMUDHF-ICLOJINFSA-N
XLogP11.51
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.10
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
2-[5-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
CID 155539272
2-[[2-(2-Hydroxyphenyl)-4-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-1-yl]methyl]phenol
CID 145955961
2-[3-[4-[1-(4-Fluorophenyl)imidazo[1,5-a]pyridin-3-yl]piperidin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91417332
3-[6,7-Difluoro-1-(2-hexyldecyl)-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl]-6,7-difluoro-1-(2-hexyldecyl)pyrrolo[3,2-b]quinoxalin-2-ol
CID 136941815
1-Hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-7-(trifluoromethyl)pyrrolo[3,2-b]quinoxalin-2-ol
CID 136941816
3-(6,7-Difluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-6,7-difluoro-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol
CID 136941819
1-Hexadecan-6-yl-3-[1-hexadecan-6-yl-2-hydroxy-6-(trifluoromethyl)pyrrolo[2,3-b]quinoxalin-3-yl]-6-(trifluoromethyl)pyrrolo[2,3-b]quinoxalin-2-ol
CID 136941820
6-Fluoro-3-(6-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[2,3-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[2,3-b]quinoxalin-2-ol
CID 136941821
1-Dodecan-2-yl-7-fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)pyrrolo[3,2-b]quinoxalin-2-ol
CID 136941822
7-Fluoro-3-(7-fluoro-1-hexadecan-6-yl-2-hydroxypyrrolo[3,2-b]quinoxalin-3-yl)-1-hexadecan-6-ylpyrrolo[3,2-b]quinoxalin-2-ol
CID 136941823
6-[(2-Fluoro-4-imidazo[1,2-a]pyrazin-6-ylphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137030953

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol?
The IUPAC name of 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol (CID 139199452) is 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol.
What is the SMILES notation for 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol?
The canonical SMILES for 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol is Oc1c(/C(=N/CCc2ccccn2)c2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1.Oc1c(/C(=N/CCc2ccccn2)c2ccccc2)c2nc3ccccc3nc2n1-c1ccccc1.
What is the InChIKey of 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol?
The InChIKey is DADSVZGAFMUDHF-ICLOJINFSA-N. The full InChI is InChI=1S/2C30H23N5O/c2*36-30-26(27(21-11-3-1-4-12-21)32-20-18-22-13-9-10-19-31-22)28-29(35(30)23-14-5-2-6-15-23)34-25-17-8-7-16-24(25)33-28/h2*1-17,19,36H,18,20H2/b2*32-27+.
What are the key properties of 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol?
1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol has a molecular weight of 939.10 g/mol, XLogP of 11.51, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[C-phenyl-N-(2-pyridin-2-ylethyl)carbonimidoyl]pyrrolo[3,2-b]quinoxalin-2-ol is sourced from PubChem (CID 139199452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).