2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C21H21N3O3S — CID 2575531

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCO)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O3S/c25-13-5-11-24-20(27)16-7-2-3-8-17(16)22-21(24)28-14-19(26)23-12-10-15-6-1-4-9-18(15)23/h1-4,6-9,25H,5,10-14H2
InChIKeyZVJYASCNCSXZCM-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.46
Rot. Bonds6

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 2575531) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID2575531
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCO)N1CCc2ccccc21
InChIInChI=1S/C21H21N3O3S/c25-13-5-11-24-20(27)16-7-2-3-8-17(16)22-21(24)28-14-19(26)23-12-10-15-6-1-4-9-18(15)23/h1-4,6-9,25H,5,10-14H2
InChIKeyZVJYASCNCSXZCM-UHFFFAOYSA-N
XLogP2.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 2575531) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1CCCO)N1CCc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is ZVJYASCNCSXZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-13-5-11-24-20(27)16-7-2-3-8-17(16)22-21(24)28-14-19(26)23-12-10-15-6-1-4-9-18(15)23/h1-4,6-9,25H,5,10-14H2.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 395.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 2575531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).