1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one

C24H24ClN3O2S — CID 22498440

IUPAC1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc3c(ccn3C)c2)c(Cl)c1
InChIInChI=1S/C24H24ClN3O2S/c1-16(24(30)28-12-10-27(11-13-28)17(2)29)18-4-7-23(21(25)15-18)31-20-5-6-22-19(14-20)8-9-26(22)3/h4-9,14-15H,1,10-13H2,2-3H3
InChIKeyMGWNTKQSALYFQW-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.69
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one (PubChem CID 22498440) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one
PubChem CID22498440
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc3c(ccn3C)c2)c(Cl)c1
InChIInChI=1S/C24H24ClN3O2S/c1-16(24(30)28-12-10-27(11-13-28)17(2)29)18-4-7-23(21(25)15-18)31-20-5-6-22-19(14-20)8-9-26(22)3/h4-9,14-15H,1,10-13H2,2-3H3
InChIKeyMGWNTKQSALYFQW-UHFFFAOYSA-N
XLogP4.69
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one (CID 22498440) is 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one is C=C(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccc3c(ccn3C)c2)c(Cl)c1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one?
The InChIKey is MGWNTKQSALYFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-16(24(30)28-12-10-27(11-13-28)17(2)29)18-4-7-23(21(25)15-18)31-20-5-6-22-19(14-20)8-9-26(22)3/h4-9,14-15H,1,10-13H2,2-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one has a molecular weight of 454.00 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]prop-2-en-1-one is sourced from PubChem (CID 22498440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).