7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C18H13N5O4 — CID 2004167

IUPAC7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(N=Cc3cccc([N+](=O)[O-])c3)cnc12
InChIInChI=1S/C18H13N5O4/c1-27-13-5-6-14-15(8-13)21-17-16(14)19-10-22(18(17)24)20-9-11-3-2-4-12(7-11)23(25)26/h2-10,21H,1H3
InChIKeyJAHDLEIXEXBDNM-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.68
Rot. Bonds4

About 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2004167) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID2004167
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(N=Cc3cccc([N+](=O)[O-])c3)cnc12
InChIInChI=1S/C18H13N5O4/c1-27-13-5-6-14-15(8-13)21-17-16(14)19-10-22(18(17)24)20-9-11-3-2-4-12(7-11)23(25)26/h2-10,21H,1H3
InChIKeyJAHDLEIXEXBDNM-UHFFFAOYSA-N
XLogP2.68
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6889893
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136792737
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136815801
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
2-methyl-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 914970
8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 5421192
3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 6859243

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 2004167) is 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)[nH]c1c(=O)n(N=Cc3cccc([N+](=O)[O-])c3)cnc12.
What is the InChIKey of 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JAHDLEIXEXBDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-27-13-5-6-14-15(8-13)21-17-16(14)19-10-22(18(17)24)20-9-11-3-2-4-12(7-11)23(25)26/h2-10,21H,1H3.
What are the key properties of 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 363.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(3-nitrophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2004167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).