(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile

C22H19N3O2 — CID 35694398

IUPAC(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O2/c23-14-17(22(26)20-15-24-21-4-2-1-3-19(20)21)13-16-5-7-18(8-6-16)25-9-11-27-12-10-25/h1-8,13,15,24H,9-12H2/b17-13+
InChIKeyAPIKHYMXXDVRGX-GHRIWEEISA-N
MW357.41 g/mol
LogP3.79
Rot. Bonds4

About (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile

(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile (PubChem CID 35694398) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
PubChem CID35694398
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O2/c23-14-17(22(26)20-15-24-21-4-2-1-3-19(20)21)13-16-5-7-18(8-6-16)25-9-11-27-12-10-25/h1-8,13,15,24H,9-12H2/b17-13+
InChIKeyAPIKHYMXXDVRGX-GHRIWEEISA-N
XLogP3.79
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile (CID 35694398) is (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile?
The InChIKey is APIKHYMXXDVRGX-GHRIWEEISA-N. The full InChI is InChI=1S/C22H19N3O2/c23-14-17(22(26)20-15-24-21-4-2-1-3-19(20)21)13-16-5-7-18(8-6-16)25-9-11-27-12-10-25/h1-8,13,15,24H,9-12H2/b17-13+.
What are the key properties of (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile?
(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile has a molecular weight of 357.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 35694398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).