(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide

C22H22N2O — CID 122205082

IUPAC(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide
SMILESC=CCCN(Cc1ccccc1)C(=O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O/c1-2-3-15-24(17-18-9-5-4-6-10-18)22(25)14-13-19-16-23-21-12-8-7-11-20(19)21/h2,4-14,16,23H,1,3,15,17H2/b14-13+
InChIKeyYUAPYOKDEIUIAL-BUHFOSPRSA-N
MW330.43 g/mol
LogP4.79
Rot. Bonds7

About (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide

(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 122205082) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID122205082
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide
SMILESC=CCCN(Cc1ccccc1)C(=O)/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O/c1-2-3-15-24(17-18-9-5-4-6-10-18)22(25)14-13-19-16-23-21-12-8-7-11-20(19)21/h2,4-14,16,23H,1,3,15,17H2/b14-13+
InChIKeyYUAPYOKDEIUIAL-BUHFOSPRSA-N
XLogP4.79
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-but-3-enylbut-2-enamide
CID 72969780
(E)-N-benzyl-N-(3-oxopropyl)-3-phenylprop-2-enamide
CID 11077226
N-but-3-enyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 11448238
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
3-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 89155870
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
CID 3468318
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide (CID 122205082) is (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide is C=CCCN(Cc1ccccc1)C(=O)/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is YUAPYOKDEIUIAL-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H22N2O/c1-2-3-15-24(17-18-9-5-4-6-10-18)22(25)14-13-19-16-23-21-12-8-7-11-20(19)21/h2,4-14,16,23H,1,3,15,17H2/b14-13+.
What are the key properties of (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide?
(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 330.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 122205082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).