8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one

C25H17BrN4O2 — CID 137314364

IUPAC8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one
SMILESCC(=C/C(=O)c1ccccc1)/N=N/c1c2cc(Br)ccc2n2c(=O)c3ccccc3[nH]c12
InChIInChI=1S/C25H17BrN4O2/c1-15(13-22(31)16-7-3-2-4-8-16)28-29-23-19-14-17(26)11-12-21(19)30-24(23)27-20-10-6-5-9-18(20)25(30)32/h2-14,27H,1H3/b15-13-,29-28+
InChIKeyDOELMGKKLLOAKX-PJCCPENVSA-N
MW485.34 g/mol
LogP6.57
Rot. Bonds4

About 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one

8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one (PubChem CID 137314364) has the molecular formula C25H17BrN4O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one
PubChem CID137314364
Molecular FormulaC25H17BrN4O2
Molecular Weight485.34 g/mol
Exact Mass484.05
IUPAC Name8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one
SMILESCC(=C/C(=O)c1ccccc1)/N=N/c1c2cc(Br)ccc2n2c(=O)c3ccccc3[nH]c12
InChIInChI=1S/C25H17BrN4O2/c1-15(13-22(31)16-7-3-2-4-8-16)28-29-23-19-14-17(26)11-12-21(19)30-24(23)27-20-10-6-5-9-18(20)25(30)32/h2-14,27H,1H3/b15-13-,29-28+
InChIKeyDOELMGKKLLOAKX-PJCCPENVSA-N
XLogP6.57
TPSA79.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-8-fluoro-6-nitroso-5H-indolo[2,1-b]quinazolin-12-one
CID 171716044
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 1269447
3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 749764
3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
6-[(3-oxocyclohexen-1-yl)diazenyl]-5H-indolo[2,1-b]quinazolin-12-one
CID 137314423
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 175983205
(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
CID 10376801
methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one?
The IUPAC name of 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one (CID 137314364) is 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one?
The canonical SMILES for 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one is CC(=C/C(=O)c1ccccc1)/N=N/c1c2cc(Br)ccc2n2c(=O)c3ccccc3[nH]c12.
What is the InChIKey of 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one?
The InChIKey is DOELMGKKLLOAKX-PJCCPENVSA-N. The full InChI is InChI=1S/C25H17BrN4O2/c1-15(13-22(31)16-7-3-2-4-8-16)28-29-23-19-14-17(26)11-12-21(19)30-24(23)27-20-10-6-5-9-18(20)25(30)32/h2-14,27H,1H3/b15-13-,29-28+.
What are the key properties of 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one?
8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one has a molecular weight of 485.34 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]diazenyl]-5H-indolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 137314364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).