2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one

C24H18ClN3O — CID 137108909

IUPAC2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cn(Cc4ccccc4)c4c(Cl)cccc34)nc12
InChIInChI=1S/C24H18ClN3O/c1-15-7-5-11-18-21(15)26-23(27-24(18)29)19-14-28(13-16-8-3-2-4-9-16)22-17(19)10-6-12-20(22)25/h2-12,14H,13H2,1H3,(H,26,27,29)
InChIKeyDHEDPHYPYDJHIE-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.55
Rot. Bonds3

About 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one

2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one (PubChem CID 137108909) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one
PubChem CID137108909
Molecular FormulaC24H18ClN3O
Molecular Weight399.88 g/mol
Exact Mass399.11
IUPAC Name2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cn(Cc4ccccc4)c4c(Cl)cccc34)nc12
InChIInChI=1S/C24H18ClN3O/c1-15-7-5-11-18-21(15)26-23(27-24(18)29)19-14-28(13-16-8-3-2-4-9-16)22-17(19)10-6-12-20(22)25/h2-12,14H,13H2,1H3,(H,26,27,29)
InChIKeyDHEDPHYPYDJHIE-UHFFFAOYSA-N
XLogP5.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one (CID 137108909) is 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(-c3cn(Cc4ccccc4)c4c(Cl)cccc34)nc12.
What is the InChIKey of 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one?
The InChIKey is DHEDPHYPYDJHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O/c1-15-7-5-11-18-21(15)26-23(27-24(18)29)19-14-28(13-16-8-3-2-4-9-16)22-17(19)10-6-12-20(22)25/h2-12,14H,13H2,1H3,(H,26,27,29).
What are the key properties of 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one?
2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one has a molecular weight of 399.88 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-7-chloroindol-3-yl)-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137108909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).