3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C26H25N3O3 — CID 24513270

IUPAC3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCCC2c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C26H25N3O3/c27-12-4-13-28-18-20(21-5-1-2-6-23(21)28)9-11-26(30)29-14-3-7-22(29)19-8-10-24-25(17-19)32-16-15-31-24/h1-2,5-6,8-11,17-18,22H,3-4,7,13-16H2/b11-9+
InChIKeyKMUAPOOUEHBBEG-PKNBQFBNSA-N
MW427.50 g/mol
LogP4.70
Rot. Bonds5

About 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 24513270) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
PubChem CID24513270
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCCC2c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C26H25N3O3/c27-12-4-13-28-18-20(21-5-1-2-6-23(21)28)9-11-26(30)29-14-3-7-22(29)19-8-10-24-25(17-19)32-16-15-31-24/h1-2,5-6,8-11,17-18,22H,3-4,7,13-16H2/b11-9+
InChIKeyKMUAPOOUEHBBEG-PKNBQFBNSA-N
XLogP4.70
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909
methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 47009240
3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24618323
3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 166190020
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24685637
(E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9291371
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9371799

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 24513270) is 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)N2CCCC2c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The InChIKey is KMUAPOOUEHBBEG-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H25N3O3/c27-12-4-13-28-18-20(21-5-1-2-6-23(21)28)9-11-26(30)29-14-3-7-22(29)19-8-10-24-25(17-19)32-16-15-31-24/h1-2,5-6,8-11,17-18,22H,3-4,7,13-16H2/b11-9+.
What are the key properties of 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 427.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 24513270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).