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

C17H11N5O2 — CID 156780175

IUPACN-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC#CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIInChI=1S/C17H11N5O2/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/h1,3-4,6-7,9-10H,5H2,(H,21,24)(H,19,20,23)
InChIKeyYBJMFEIOLJPAEW-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.48
Rot. Bonds3

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

N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 156780175) has the molecular formula C17H11N5O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID156780175
Molecular FormulaC17H11N5O2
Molecular Weight317.31 g/mol
Exact Mass317.09
IUPAC NameN-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC#CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIInChI=1S/C17H11N5O2/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/h1,3-4,6-7,9-10H,5H2,(H,21,24)(H,19,20,23)
InChIKeyYBJMFEIOLJPAEW-UHFFFAOYSA-N
XLogP1.48
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyano-1H-indol-1-yl)-N-(3-pyridinylmethyl)acetamide
CID 894234
Dynole 34-2
CID 44157463
N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780173
N-[3-cyano-1-(cyclopropylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780176
N-[3-cyano-1-(2-methylpropyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780179
N-[3-cyano-1-(3-methylbutyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780181
N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780184
N-(3-cyano-1-methylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780186
N-(3-cyano-1-propan-2-ylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780190
N-[3-cyano-1-(3-methylbut-2-enyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780191
N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780193
N-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780194

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 156780175) is N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyano-1-prop-2-ynylindol-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-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is YBJMFEIOLJPAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O2/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/h1,3-4,6-7,9-10H,5H2,(H,21,24)(H,19,20,23).
What are the key properties of N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.48, 3 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-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 156780175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).