N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide

C17H13N5O2 — CID 156780173

IUPACN-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC=CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIInChI=1S/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)
InChIKeyKHPTWYOLSQNVOZ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.03
Rot. Bonds4

About N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide

N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 156780173) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID156780173
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC=CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIInChI=1S/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23)
InChIKeyKHPTWYOLSQNVOZ-UHFFFAOYSA-N
XLogP2.03
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-(1H-indol-6-yl)ethyl)pyrimidin-4(3H)-one
CID 135424789
3-(3-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118190850
3-(4-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 118190877
3-(4-(4-(4-(4-methyl-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 118191015
3-(3-(4-(4-(4-methyl-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118191016
2-Cyano-N-cyclopropyl-3-{1-[(2-methoxy-ethylcarbamoyl)-methyl]-1H-indol-3-yl}-acrylamide
CID 5767023
2-(3-Cyano-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
CID 648226
2-(3-cyano-1H-indol-1-yl)-N-(3-pyridinylmethyl)acetamide
CID 894234
2-Cyano-N-cyclopentyl-3-{1-[(2-methoxy-ethylcarbamoyl)-methyl]-1H-indol-3-yl}-acrylamide
CID 5767022
N-(1H-Indol-6-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9931673
Dynole 34-2
CID 44157463
3-(5-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)pentyl)-1H-indole-5-carbonitrile
CID 118190871

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 156780173) is N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide is C=CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21.
What is the InChIKey of N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is KHPTWYOLSQNVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-2-5-22-9-11(8-18)13-6-12(3-4-15(13)22)21-17(24)14-7-16(23)20-10-19-14/h2-4,6-7,9-10H,1,5H2,(H,21,24)(H,19,20,23).
What are the key properties of N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 156780173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).