(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C28H31N3O2 — CID 19578441

IUPAC(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(=O)N3CCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H31N3O2/c1-28(2,3)23-10-12-24(13-11-23)33-17-16-31-20-22(25-8-4-5-9-26(25)31)18-21(19-29)27(32)30-14-6-7-15-30/h4-5,8-13,18,20H,6-7,14-17H2,1-3H3/b21-18+
InChIKeyGSXUZUUNWICLQB-DYTRJAOYSA-N
MW441.58 g/mol
LogP5.55
Rot. Bonds6

About (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 19578441) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID19578441
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(=O)N3CCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H31N3O2/c1-28(2,3)23-10-12-24(13-11-23)33-17-16-31-20-22(25-8-4-5-9-26(25)31)18-21(19-29)27(32)30-14-6-7-15-30/h4-5,8-13,18,20H,6-7,14-17H2,1-3H3/b21-18+
InChIKeyGSXUZUUNWICLQB-DYTRJAOYSA-N
XLogP5.55
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide
CID 1132228
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 1132149
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 171131694
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1140649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 19578441) is (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is CC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(=O)N3CCCC3)c3ccccc32)cc1.
What is the InChIKey of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GSXUZUUNWICLQB-DYTRJAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-28(2,3)23-10-12-24(13-11-23)33-17-16-31-20-22(25-8-4-5-9-26(25)31)18-21(19-29)27(32)30-14-6-7-15-30/h4-5,8-13,18,20H,6-7,14-17H2,1-3H3/b21-18+.
What are the key properties of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 441.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 19578441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).