8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C19H15ClN4O3 — CID 135549956

IUPAC8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3c([nH]c4ccc(Cl)cc43)c2=O)ccc1O
InChIInChI=1S/C19H15ClN4O3/c1-10-22-17-13-8-12(20)4-5-14(13)23-18(17)19(26)24(10)21-9-11-3-6-15(25)16(7-11)27-2/h3-9,23,25H,1-2H3/b21-9+
InChIKeyVABGISYCXFZGON-ZVBGSRNCSA-N
MW382.81 g/mol
LogP3.44
Rot. Bonds3

About 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 135549956) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID135549956
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3c([nH]c4ccc(Cl)cc43)c2=O)ccc1O
InChIInChI=1S/C19H15ClN4O3/c1-10-22-17-13-8-12(20)4-5-14(13)23-18(17)19(26)24(10)21-9-11-3-6-15(25)16(7-11)27-2/h3-9,23,25H,1-2H3/b21-9+
InChIKeyVABGISYCXFZGON-ZVBGSRNCSA-N
XLogP3.44
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 135549956) is 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is COc1cc(/C=N/n2c(C)nc3c([nH]c4ccc(Cl)cc43)c2=O)ccc1O.
What is the InChIKey of 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is VABGISYCXFZGON-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-10-22-17-13-8-12(20)4-5-14(13)23-18(17)19(26)24(10)21-9-11-3-6-15(25)16(7-11)27-2/h3-9,23,25H,1-2H3/b21-9+.
What are the key properties of 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 382.81 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 135549956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).