6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one

C35H27Br2N5O3 — CID 11814587

IUPAC6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(CC(=O)CN3N=C(c4ccccc4)CC3c3c[nH]c4ccccc34)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C35H27Br2N5O3/c1-45-25-13-11-23(12-14-25)42-33(39-34-27(35(42)44)15-22(36)16-29(34)37)17-24(43)20-41-32(18-31(40-41)21-7-3-2-4-8-21)28-19-38-30-10-6-5-9-26(28)30/h2-16,19,32,38H,17-18,20H2,1H3
InChIKeyMTQVWURSKQXFEY-UHFFFAOYSA-N
MW725.44 g/mol
LogP7.36
Rot. Bonds8

About 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one

6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 11814587) has the molecular formula C35H27Br2N5O3 and a molecular weight of 725.44 g/mol. Its IUPAC name is 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID11814587
Molecular FormulaC35H27Br2N5O3
Molecular Weight725.44 g/mol
Exact Mass723.05
IUPAC Name6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(CC(=O)CN3N=C(c4ccccc4)CC3c3c[nH]c4ccccc34)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C35H27Br2N5O3/c1-45-25-13-11-23(12-14-25)42-33(39-34-27(35(42)44)15-22(36)16-29(34)37)17-24(43)20-41-32(18-31(40-41)21-7-3-2-4-8-21)28-19-38-30-10-6-5-9-26(28)30/h2-16,19,32,38H,17-18,20H2,1H3
InChIKeyMTQVWURSKQXFEY-UHFFFAOYSA-N
XLogP7.36
TPSA92.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.44
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-[5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1H-indole
CID 21240625
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-propan-2-yloxyphenyl)quinazolin-4-one
CID 14843048
(5S,10bS)-7,9-dibromo-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051833
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
1-[[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzoyl]amino]-3-ethylurea
CID 46855002
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
6-bromo-1-[[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methyl]indole-2,3-dione
CID 99803066
1-[3-(4-methoxyphenyl)-2-oxopropyl]-3-(4-methylphenyl)quinazoline-2,4-dione
CID 165075305
2-[2-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488158
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
2-[[6,8-dibromo-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
CID 3077533

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one (CID 11814587) is 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(CC(=O)CN3N=C(c4ccccc4)CC3c3c[nH]c4ccccc34)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is MTQVWURSKQXFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Br2N5O3/c1-45-25-13-11-23(12-14-25)42-33(39-34-27(35(42)44)15-22(36)16-29(34)37)17-24(43)20-41-32(18-31(40-41)21-7-3-2-4-8-21)28-19-38-30-10-6-5-9-26(28)30/h2-16,19,32,38H,17-18,20H2,1H3.
What are the key properties of 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one?
6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 725.44 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[3-[3-(1H-indol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxopropyl]-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 11814587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).