(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide

C19H18N2O — CID 110615155

IUPAC(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H18N2O/c1-14(15-7-3-2-4-8-15)11-19(22)21-13-16-12-20-18-10-6-5-9-17(16)18/h2-12,20H,13H2,1H3,(H,21,22)/b14-11+
InChIKeyVRTNFBLSLIOQCQ-SDNWHVSQSA-N
MW290.37 g/mol
LogP3.89
Rot. Bonds4

About (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide

(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide (PubChem CID 110615155) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
PubChem CID110615155
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H18N2O/c1-14(15-7-3-2-4-8-15)11-19(22)21-13-16-12-20-18-10-6-5-9-17(16)18/h2-12,20H,13H2,1H3,(H,21,22)/b14-11+
InChIKeyVRTNFBLSLIOQCQ-SDNWHVSQSA-N
XLogP3.89
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
(E)-N-[(2-fluorophenyl)methyl]-3-phenylbut-2-enamide
CID 110297035
N-(1H-indol-3-ylmethyl)benzenecarbothioamide
CID 58171206
(E)-4-[2-(1H-indol-3-yl)ethylamino]-4-phenylbut-3-en-2-one
CID 11833647
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylbut-2-enamide
CID 110616737
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
CID 115138557
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide (CID 110615155) is (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide is C/C(=C\C(=O)NCc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide?
The InChIKey is VRTNFBLSLIOQCQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H18N2O/c1-14(15-7-3-2-4-8-15)11-19(22)21-13-16-12-20-18-10-6-5-9-17(16)18/h2-12,20H,13H2,1H3,(H,21,22)/b14-11+.
What are the key properties of (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide?
(E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide has a molecular weight of 290.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1H-indol-3-ylmethyl)-3-phenylbut-2-enamide is sourced from PubChem (CID 110615155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).