N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C21H14ClN5O2 — CID 156780185

IUPACN-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(Cc2cccc(Cl)c2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
InChIKeyRNHDYZYATCEWMB-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.55
Rot. Bonds4

About N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 156780185) has the molecular formula C21H14ClN5O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID156780185
Molecular FormulaC21H14ClN5O2
Molecular Weight403.83 g/mol
Exact Mass403.08
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(Cc2cccc(Cl)c2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
InChIKeyRNHDYZYATCEWMB-UHFFFAOYSA-N
XLogP3.55
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z)-N-(3-Chlorophenyl)-2-cyano-3-{1-[(4-fluorophenyl)methyl]-1H-indol-3-YL}prop-2-enamide
CID 15991156
(2Z)-N-(3-Chlorophenyl)-2-cyano-3-{1-[(3-methylphenyl)methyl]-1H-indol-3-YL}prop-2-enamide
CID 15991157
(2Z)-N-(3-Chlorophenyl)-2-cyano-3-{1-[(4-methylphenyl)methyl]-1H-indol-3-YL}prop-2-enamide
CID 15991165
N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780173
N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780175
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 156780185) is N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is N#Cc1cn(Cc2cccc(Cl)c2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RNHDYZYATCEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2/c22-15-3-1-2-13(6-15)10-27-11-14(9-23)17-7-16(4-5-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 403.83 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 156780185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).