1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one

C32H25N5O — CID 53383506

IUPAC1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one
SMILESO=c1c(-c2cc3ccccc3[nH]2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C32H25N5O/c38-32-30(27-20-22-12-4-5-13-23(22)33-27)34-26-16-8-9-17-28(26)37(32)29(19-18-21-10-2-1-3-11-21)31-35-24-14-6-7-15-25(24)36-31/h1-17,20,29,33H,18-19H2,(H,35,36)
InChIKeyMZTYGDBFQDYDSR-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.64
Rot. Bonds6

About 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one

1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one (PubChem CID 53383506) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one
PubChem CID53383506
Molecular FormulaC32H25N5O
Molecular Weight495.59 g/mol
Exact Mass495.21
IUPAC Name1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one
SMILESO=c1c(-c2cc3ccccc3[nH]2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C32H25N5O/c38-32-30(27-20-22-12-4-5-13-23(22)33-27)34-26-16-8-9-17-28(26)37(32)29(19-18-21-10-2-1-3-11-21)31-35-24-14-6-7-15-25(24)36-31/h1-17,20,29,33H,18-19H2,(H,35,36)
InChIKeyMZTYGDBFQDYDSR-UHFFFAOYSA-N
XLogP6.64
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one (CID 53383506) is 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one is O=c1c(-c2cc3ccccc3[nH]2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one?
The InChIKey is MZTYGDBFQDYDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c38-32-30(27-20-22-12-4-5-13-23(22)33-27)34-26-16-8-9-17-28(26)37(32)29(19-18-21-10-2-1-3-11-21)31-35-24-14-6-7-15-25(24)36-31/h1-17,20,29,33H,18-19H2,(H,35,36).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one?
1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one has a molecular weight of 495.59 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-(1H-indol-2-yl)quinoxalin-2-one is sourced from PubChem (CID 53383506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).