8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one

C17H13N5O2 — CID 914353

IUPAC8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(N=Cc4cccnc4)cnc3c2c1
InChIInChI=1S/C17H13N5O2/c1-24-12-4-5-14-13(7-12)15-16(21-14)17(23)22(10-19-15)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3
InChIKeyYNLSVOAICMTDBL-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.16
Rot. Bonds3

About 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one

8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 914353) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID914353
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(N=Cc4cccnc4)cnc3c2c1
InChIInChI=1S/C17H13N5O2/c1-24-12-4-5-14-13(7-12)15-16(21-14)17(23)22(10-19-15)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3
InChIKeyYNLSVOAICMTDBL-UHFFFAOYSA-N
XLogP2.16
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 60848
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(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
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7-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
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1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 1769607
3-amino-8-methoxy-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
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Nicotinamide, N-(2-(5-methoxyindol-3-yl)ethyl)-
CID 207354
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-2-(5-methoxy-1H-indol-3-yl)-5-methyl-
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1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776344
8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 914878

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one (CID 914353) is 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(N=Cc4cccnc4)cnc3c2c1.
What is the InChIKey of 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is YNLSVOAICMTDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-24-12-4-5-14-13(7-12)15-16(21-14)17(23)22(10-19-15)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3.
What are the key properties of 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one?
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 319.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 914353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).