8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

C17H11ClN4O3 — CID 136764622

IUPAC8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C\c1ccc(O)cc1O
InChIInChI=1S/C17H11ClN4O3/c18-10-2-4-13-12(5-10)15-16(21-13)17(25)22(8-19-15)20-7-9-1-3-11(23)6-14(9)24/h1-8,21,23-24H/b20-7-
InChIKeyRJLMTPPJACZKPG-SCDVKCJHSA-N
MW354.75 g/mol
LogP2.82
Rot. Bonds2

About 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 136764622) has the molecular formula C17H11ClN4O3 and a molecular weight of 354.75 g/mol. Its IUPAC name is 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID136764622
Molecular FormulaC17H11ClN4O3
Molecular Weight354.75 g/mol
Exact Mass354.05
IUPAC Name8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C\c1ccc(O)cc1O
InChIInChI=1S/C17H11ClN4O3/c18-10-2-4-13-12(5-10)15-16(21-13)17(25)22(8-19-15)20-7-9-1-3-11(23)6-14(9)24/h1-8,21,23-24H/b20-7-
InChIKeyRJLMTPPJACZKPG-SCDVKCJHSA-N
XLogP2.82
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-chloro-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135625837
8-chloro-3-[(Z)-(3-fluorophenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 5421192
3-[(E)-(4-hydroxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 135603234
3-[(E)-(3-chlorophenyl)methylideneamino]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 6859243
3-[(Z)-(2-fluorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5418464
3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
CID 7392101
3-[(E)-(4-hydroxyphenyl)methylideneamino]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136665059
3-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136815801
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 136717929
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 135650350
3-(benzylideneamino)-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 813615
3-[(4-methoxyphenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 813665

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one (CID 136764622) is 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C\c1ccc(O)cc1O.
What is the InChIKey of 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is RJLMTPPJACZKPG-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H11ClN4O3/c18-10-2-4-13-12(5-10)15-16(21-13)17(25)22(8-19-15)20-7-9-1-3-11(23)6-14(9)24/h1-8,21,23-24H/b20-7-.
What are the key properties of 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one?
8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 354.75 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 136764622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).