N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide

C21H17N5O — CID 661221

IUPACN-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide
SMILESCCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1
InChIInChI=1S/C21H17N5O/c1-3-18(27)25-20-15(12-22)19-21(24-17-7-5-4-6-16(17)23-19)26(20)14-10-8-13(2)9-11-14/h4-11H,3H2,1-2H3,(H,25,27)
InChIKeyCXYBCMWLQRVUSX-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.10
Rot. Bonds3

About N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide

N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide (PubChem CID 661221) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide
PubChem CID661221
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC NameN-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide
SMILESCCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1
InChIInChI=1S/C21H17N5O/c1-3-18(27)25-20-15(12-22)19-21(24-17-7-5-4-6-16(17)23-19)26(20)14-10-8-13(2)9-11-14/h4-11H,3H2,1-2H3,(H,25,27)
InChIKeyCXYBCMWLQRVUSX-UHFFFAOYSA-N
XLogP4.10
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide?
The IUPAC name of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide (CID 661221) is N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide.
What is the SMILES notation for N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide?
The canonical SMILES for N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide is CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide?
The InChIKey is CXYBCMWLQRVUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-3-18(27)25-20-15(12-22)19-21(24-17-7-5-4-6-16(17)23-19)26(20)14-10-8-13(2)9-11-14/h4-11H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide?
N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide has a molecular weight of 355.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]propanamide is sourced from PubChem (CID 661221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).