2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C32H26N6O — CID 53348184

IUPAC2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc4[nH]ccc34)c3c(N)cccc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C32H26N6O/c1-19-8-3-4-14-26(19)38-28(35-25-13-5-9-20(2)29(25)32(38)39)18-37-27-15-7-11-23(33)30(27)31(36-37)22-10-6-12-24-21(22)16-17-34-24/h3-17,34H,18,33H2,1-2H3
InChIKeyBQZLGUUJACDHDX-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.13
Rot. Bonds4

About 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 53348184) has the molecular formula C32H26N6O and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID53348184
Molecular FormulaC32H26N6O
Molecular Weight510.60 g/mol
Exact Mass510.22
IUPAC Name2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc4[nH]ccc34)c3c(N)cccc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C32H26N6O/c1-19-8-3-4-14-26(19)38-28(35-25-13-5-9-20(2)29(25)32(38)39)18-37-27-15-7-11-23(33)30(27)31(36-37)22-10-6-12-24-21(22)16-17-34-24/h3-17,34H,18,33H2,1-2H3
InChIKeyBQZLGUUJACDHDX-UHFFFAOYSA-N
XLogP6.13
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 53348184) is 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cccc4[nH]ccc34)c3c(N)cccc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is BQZLGUUJACDHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O/c1-19-8-3-4-14-26(19)38-28(35-25-13-5-9-20(2)29(25)32(38)39)18-37-27-15-7-11-23(33)30(27)31(36-37)22-10-6-12-24-21(22)16-17-34-24/h3-17,34H,18,33H2,1-2H3.
What are the key properties of 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 510.60 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(1H-indol-4-yl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 53348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).