4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide

C17H12N4O — CID 10401837

IUPAC4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide
SMILESNC(=O)c1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
InChIInChI=1S/C17H12N4O/c18-16(22)11-6-7-13-12(8-11)14-15(10-4-2-1-3-5-10)19-9-20-17(14)21-13/h1-9H,(H2,18,22)(H,19,20,21)
InChIKeyWSZDDGRASVGCMJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.88
Rot. Bonds2

About 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide

4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 10401837) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID10401837
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide
SMILESNC(=O)c1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
InChIInChI=1S/C17H12N4O/c18-16(22)11-6-7-13-12(8-11)14-15(10-4-2-1-3-5-10)19-9-20-17(14)21-13/h1-9H,(H2,18,22)(H,19,20,21)
InChIKeyWSZDDGRASVGCMJ-UHFFFAOYSA-N
XLogP2.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide (CID 10401837) is 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide is NC(=O)c1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1.
What is the InChIKey of 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is WSZDDGRASVGCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c18-16(22)11-6-7-13-12(8-11)14-15(10-4-2-1-3-5-10)19-9-20-17(14)21-13/h1-9H,(H2,18,22)(H,19,20,21).
What are the key properties of 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide?
4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 10401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).