1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

C23H18N4O3S — CID 19058109

IUPAC1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESC=CCn1c(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)nc2ccccc2c1=O
InChIInChI=1S/C23H18N4O3S/c1-2-11-26-21(29)16-5-3-4-6-17(16)25-23(26)31-19-13-20(28)27(22(19)30)15-8-7-14-9-10-24-18(14)12-15/h2-10,12,19,24H,1,11,13H2
InChIKeySKFCLJAAGQPGGN-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.49
Rot. Bonds5

About 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 19058109) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID19058109
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESC=CCn1c(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)nc2ccccc2c1=O
InChIInChI=1S/C23H18N4O3S/c1-2-11-26-21(29)16-5-3-4-6-17(16)25-23(26)31-19-13-20(28)27(22(19)30)15-8-7-14-9-10-24-18(14)12-15/h2-10,12,19,24H,1,11,13H2
InChIKeySKFCLJAAGQPGGN-UHFFFAOYSA-N
XLogP3.49
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-6-yl)-3-phenylsulfanylpyrrolidine-2,5-dione
CID 19058537
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407521
3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 43832746
1-(1H-indol-6-yl)-3-(prop-2-enylamino)pyrrolidine-2,5-dione
CID 19058066
2-amino-6-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 19058492
3-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 43832795
3-(furan-2-ylmethylsulfanyl)-1-(1H-indol-6-yl)pyrrolidine-2,5-dione
CID 19058535
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
CID 19058375
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
[2-(2-chlorophenyl)-2-oxoethyl] 2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 19058442
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 19058109) is 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is C=CCn1c(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)nc2ccccc2c1=O.
What is the InChIKey of 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is SKFCLJAAGQPGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-2-11-26-21(29)16-5-3-4-6-17(16)25-23(26)31-19-13-20(28)27(22(19)30)15-8-7-14-9-10-24-18(14)12-15/h2-10,12,19,24H,1,11,13H2.
What are the key properties of 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 430.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-6-yl)-3-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 19058109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).