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

C17H10BrClN4O2 — CID 6884057

IUPAC8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C17H10BrClN4O2/c18-10-5-6-13-11(7-10)14-15(21-13)16(24)23(17(25)22-14)20-8-9-3-1-2-4-12(9)19/h1-8,21H,(H,22,25)/b20-8+
InChIKeyGODANTZFNFHJPW-DNTJNYDQSA-N
MW417.65 g/mol
LogP3.47
Rot. Bonds2

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

8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 6884057) has the molecular formula C17H10BrClN4O2 and a molecular weight of 417.65 g/mol. Its IUPAC name is 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID6884057
Molecular FormulaC17H10BrClN4O2
Molecular Weight417.65 g/mol
Exact Mass415.97
IUPAC Name8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESO=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C17H10BrClN4O2/c18-10-5-6-13-11(7-10)14-15(21-13)16(24)23(17(25)22-14)20-8-9-3-1-2-4-12(9)19/h1-8,21H,(H,22,25)/b20-8+
InChIKeyGODANTZFNFHJPW-DNTJNYDQSA-N
XLogP3.47
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-bromo-3-[(4-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 1419802
3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6880783
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136865838
8-fluoro-3-[(E)-(4-fluorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6884054
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-7-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135822221
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
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135650415
3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-methoxy-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 135613061
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 6884057) is 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccccc1Cl.
What is the InChIKey of 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is GODANTZFNFHJPW-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H10BrClN4O2/c18-10-5-6-13-11(7-10)14-15(21-13)16(24)23(17(25)22-14)20-8-9-3-1-2-4-12(9)19/h1-8,21H,(H,22,25)/b20-8+.
What are the key properties of 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 417.65 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(E)-(2-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 6884057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).