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

C17H13N5O2 — CID 6889491

IUPAC7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccnc3)cnc12
InChIInChI=1S/C17H13N5O2/c1-24-12-4-5-13-14(7-12)21-16-15(13)19-10-22(17(16)23)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3/b20-9+
InChIKeySVXAVGOMBNBGFV-AWQFTUOYSA-N
MW319.32 g/mol
LogP2.16
Rot. Bonds3

About 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one

7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 6889491) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID6889491
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccnc3)cnc12
InChIInChI=1S/C17H13N5O2/c1-24-12-4-5-13-14(7-12)21-16-15(13)19-10-22(17(16)23)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3/b20-9+
InChIKeySVXAVGOMBNBGFV-AWQFTUOYSA-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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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 6889491) is 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccnc3)cnc12.
What is the InChIKey of 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is SVXAVGOMBNBGFV-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-24-12-4-5-13-14(7-12)21-16-15(13)19-10-22(17(16)23)20-9-11-3-2-6-18-8-11/h2-10,21H,1H3/b20-9+.
What are the key properties of 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
7-methoxy-3-[(E)-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 7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 6889491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).