2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

C25H26N4O3S — CID 2126251

IUPAC2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4O3S/c30-23(20-16-26-21-8-3-1-6-18(20)21)17-33-25-27-22-9-4-2-7-19(22)24(31)29(25)11-5-10-28-12-14-32-15-13-28/h1-4,6-9,16,26H,5,10-15,17H2
InChIKeyNFEHNGQYESLDBV-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.58
Rot. Bonds8

About 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (PubChem CID 2126251) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
PubChem CID2126251
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4O3S/c30-23(20-16-26-21-8-3-1-6-18(20)21)17-33-25-27-22-9-4-2-7-19(22)24(31)29(25)11-5-10-28-12-14-32-15-13-28/h1-4,6-9,16,26H,5,10-15,17H2
InChIKeyNFEHNGQYESLDBV-UHFFFAOYSA-N
XLogP3.58
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (CID 2126251) is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The InChIKey is NFEHNGQYESLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-23(20-16-26-21-8-3-1-6-18(20)21)17-33-25-27-22-9-4-2-7-19(22)24(31)29(25)11-5-10-28-12-14-32-15-13-28/h1-4,6-9,16,26H,5,10-15,17H2.
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one has a molecular weight of 462.58 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 2126251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).