(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C25H26ClN3O2S — CID 59066666

IUPAC(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCn1ccc2cc(Sc3ccc(/C=C/C(=O)NCCCN4CCCC4=O)cc3Cl)ccc21
InChIInChI=1S/C25H26ClN3O2S/c1-28-15-11-19-17-20(7-8-22(19)28)32-23-9-5-18(16-21(23)26)6-10-24(30)27-12-3-14-29-13-2-4-25(29)31/h5-11,15-17H,2-4,12-14H2,1H3,(H,27,30)/b10-6+
InChIKeyIPHUCMMAPYGZGA-UXBLZVDNSA-N
MW468.02 g/mol
LogP5.12
Rot. Bonds8

About (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 59066666) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID59066666
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC Name(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCn1ccc2cc(Sc3ccc(/C=C/C(=O)NCCCN4CCCC4=O)cc3Cl)ccc21
InChIInChI=1S/C25H26ClN3O2S/c1-28-15-11-19-17-20(7-8-22(19)28)32-23-9-5-18(16-21(23)26)6-10-24(30)27-12-3-14-29-13-2-4-25(29)31/h5-11,15-17H,2-4,12-14H2,1H3,(H,27,30)/b10-6+
InChIKeyIPHUCMMAPYGZGA-UXBLZVDNSA-N
XLogP5.12
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 59066666) is (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is Cn1ccc2cc(Sc3ccc(/C=C/C(=O)NCCCN4CCCC4=O)cc3Cl)ccc21.
What is the InChIKey of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is IPHUCMMAPYGZGA-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-28-15-11-19-17-20(7-8-22(19)28)32-23-9-5-18(16-21(23)26)6-10-24(30)27-12-3-14-29-13-2-4-25(29)31/h5-11,15-17H,2-4,12-14H2,1H3,(H,27,30)/b10-6+.
What are the key properties of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 468.02 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 59066666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).