2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C21H15N5O3 — CID 135904316

IUPAC2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc32)nc2nccc(-c3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C21H15N5O3/c27-20-18-16(14-5-3-6-15(12-14)26(28)29)8-10-22-19(18)23-21(24-20)25-11-9-13-4-1-2-7-17(13)25/h1-8,10,12H,9,11H2,(H,22,23,24,27)
InChIKeyXLJIXSYKDRNSSR-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.59
Rot. Bonds3

About 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one

2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135904316) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135904316
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc32)nc2nccc(-c3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C21H15N5O3/c27-20-18-16(14-5-3-6-15(12-14)26(28)29)8-10-22-19(18)23-21(24-20)25-11-9-13-4-1-2-7-17(13)25/h1-8,10,12H,9,11H2,(H,22,23,24,27)
InChIKeyXLJIXSYKDRNSSR-UHFFFAOYSA-N
XLogP3.59
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroindol-1-yl)-5-(4-fluorophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135904323
5-phenyl-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135873029
1-ethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17160078
5-(4-phenylphenyl)-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135659156
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
2-(2,3-dihydroindol-1-yl)-5-nitrobenzaldehyde
CID 43089612
2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965872
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
4-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 58278225

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135904316) is 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(N2CCc3ccccc32)nc2nccc(-c3cccc([N+](=O)[O-])c3)c12.
What is the InChIKey of 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XLJIXSYKDRNSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c27-20-18-16(14-5-3-6-15(12-14)26(28)29)8-10-22-19(18)23-21(24-20)25-11-9-13-4-1-2-7-17(13)25/h1-8,10,12H,9,11H2,(H,22,23,24,27).
What are the key properties of 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 385.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-yl)-5-(3-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135904316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).