(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C23H21N3O — CID 126377432

IUPAC(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C23H21N3O/c24-15-19(23(27)25-12-6-7-13-25)14-20-17-26(16-18-8-2-1-3-9-18)22-11-5-4-10-21(20)22/h1-5,8-11,14,17H,6-7,12-13,16H2/b19-14+
InChIKeyQWMKTFXGUKMTGK-XMHGGMMESA-N
MW355.44 g/mol
LogP4.22
Rot. Bonds4

About (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126377432) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126377432
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C23H21N3O/c24-15-19(23(27)25-12-6-7-13-25)14-20-17-26(16-18-8-2-1-3-9-18)22-11-5-4-10-21(20)22/h1-5,8-11,14,17H,6-7,12-13,16H2/b19-14+
InChIKeyQWMKTFXGUKMTGK-XMHGGMMESA-N
XLogP4.22
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 19578441
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1140649
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292419

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126377432) is (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is QWMKTFXGUKMTGK-XMHGGMMESA-N. The full InChI is InChI=1S/C23H21N3O/c24-15-19(23(27)25-12-6-7-13-25)14-20-17-26(16-18-8-2-1-3-9-18)22-11-5-4-10-21(20)22/h1-5,8-11,14,17H,6-7,12-13,16H2/b19-14+.
What are the key properties of (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 355.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126377432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).