8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C17H11BrN4O3 — CID 1419802

IUPAC8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1N=Cc1ccc(O)cc1
InChIInChI=1S/C17H11BrN4O3/c18-10-3-6-13-12(7-10)14-15(20-13)16(24)22(17(25)21-14)19-8-9-1-4-11(23)5-2-9/h1-8,20,23H,(H,21,25)
InChIKeyCHSVNAVLZIRSQB-UHFFFAOYSA-N
MW399.20 g/mol
LogP2.52
Rot. Bonds2

About 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 1419802) has the molecular formula C17H11BrN4O3 and a molecular weight of 399.20 g/mol. Its IUPAC name is 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID1419802
Molecular FormulaC17H11BrN4O3
Molecular Weight399.20 g/mol
Exact Mass398.00
IUPAC Name8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1N=Cc1ccc(O)cc1
InChIInChI=1S/C17H11BrN4O3/c18-10-3-6-13-12(7-10)14-15(20-13)16(24)22(17(25)21-14)19-8-9-1-4-11(23)5-2-9/h1-8,20,23H,(H,21,25)
InChIKeyCHSVNAVLZIRSQB-UHFFFAOYSA-N
XLogP2.52
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054
8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884057
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136865838
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136743215
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6880783
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione;N,N-dimethylformamide
CID 163330703
6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135927635
3-[(E)-anthracen-9-ylmethylideneamino]-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6882767

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 1419802) is 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1N=Cc1ccc(O)cc1.
What is the InChIKey of 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is CHSVNAVLZIRSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O3/c18-10-3-6-13-12(7-10)14-15(20-13)16(24)22(17(25)21-14)19-8-9-1-4-11(23)5-2-9/h1-8,20,23H,(H,21,25).
What are the key properties of 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 399.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 1419802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).