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

C25H26ClN3O2 — CID 91607567

IUPAC3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCn1ccc2cc(-c3c(Cl)cccc3C=CC(=O)NCCCN3CCCC3=O)ccc21
InChIInChI=1S/C25H26ClN3O2/c1-28-16-12-19-17-20(8-10-22(19)28)25-18(5-2-6-21(25)26)9-11-23(30)27-13-4-15-29-14-3-7-24(29)31/h2,5-6,8-12,16-17H,3-4,7,13-15H2,1H3,(H,27,30)
InChIKeyVDZCAPHBHDFAKU-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.64
Rot. Bonds7

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

3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 91607567) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID91607567
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCn1ccc2cc(-c3c(Cl)cccc3C=CC(=O)NCCCN3CCCC3=O)ccc21
InChIInChI=1S/C25H26ClN3O2/c1-28-16-12-19-17-20(8-10-22(19)28)25-18(5-2-6-21(25)26)9-11-23(30)27-13-4-15-29-14-3-7-24(29)31/h2,5-6,8-12,16-17H,3-4,7,13-15H2,1H3,(H,27,30)
InChIKeyVDZCAPHBHDFAKU-UHFFFAOYSA-N
XLogP4.64
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 59066666
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
CID 94550209
3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 76585397
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108792881
(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 143445289
(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 173202760
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 30878612
2-(2-chlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35498934
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
1-[3-[[4-(2,6-dichlorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290843
(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498279

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 91607567) is 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is Cn1ccc2cc(-c3c(Cl)cccc3C=CC(=O)NCCCN3CCCC3=O)ccc21.
What is the InChIKey of 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is VDZCAPHBHDFAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-28-16-12-19-17-20(8-10-22(19)28)25-18(5-2-6-21(25)26)9-11-23(30)27-13-4-15-29-14-3-7-24(29)31/h2,5-6,8-12,16-17H,3-4,7,13-15H2,1H3,(H,27,30).
What are the key properties of 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 435.96 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 91607567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).