(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide

C22H22N4O — CID 135270078

IUPAC(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide
SMILESC=C/C(=N\C(C(=O)Nc1cc2ccccc2[nH]1)=C(/C)N)c1ccc(C)cc1
InChIInChI=1S/C22H22N4O/c1-4-18(16-11-9-14(2)10-12-16)25-21(15(3)23)22(27)26-20-13-17-7-5-6-8-19(17)24-20/h4-13,24H,1,23H2,2-3H3,(H,26,27)/b21-15+,25-18+
InChIKeyOKJJKAAJMHGCIH-YULJUOMCSA-N
MW358.45 g/mol
LogP4.28
Rot. Bonds5

About (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide

(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide (PubChem CID 135270078) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide
PubChem CID135270078
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide
SMILESC=C/C(=N\C(C(=O)Nc1cc2ccccc2[nH]1)=C(/C)N)c1ccc(C)cc1
InChIInChI=1S/C22H22N4O/c1-4-18(16-11-9-14(2)10-12-16)25-21(15(3)23)22(27)26-20-13-17-7-5-6-8-19(17)24-20/h4-13,24H,1,23H2,2-3H3,(H,26,27)/b21-15+,25-18+
InChIKeyOKJJKAAJMHGCIH-YULJUOMCSA-N
XLogP4.28
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

chloro N-(1H-indol-2-yl)carbamate
CID 174677081
methyl N-(1H-indol-2-yl)carbamate
CID 68950849
2-amino-N-(1H-indol-2-yl)acetamide
CID 91622739
N-prop-2-enyl-1H-indol-2-amine
CID 70407223
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466030
N-(2-fluoro-5-methylphenyl)-1H-indole-2-carboxamide
CID 26699456
1-(hydroxyamino)-3-(1H-indol-2-ylamino)urea
CID 151637556
4-methyl-N-[2-oxo-2-[(2Z)-2-[(2-oxo-1H-quinolin-3-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 136911857
2-amino-N-(5-chloro-1H-indol-2-yl)-3-(2-chlorophenyl)prop-2-enamide
CID 175907363
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxamide
CID 9374474
3-(1H-indol-2-yl)-5-(4-methylphenyl)benzoic acid
CID 68762875
1H-indol-2-amine;2-methylprop-2-enoic acid
CID 159290995

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
The IUPAC name of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide (CID 135270078) is (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide.
What is the SMILES notation for (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
The canonical SMILES for (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide is C=C/C(=N\C(C(=O)Nc1cc2ccccc2[nH]1)=C(/C)N)c1ccc(C)cc1.
What is the InChIKey of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
The InChIKey is OKJJKAAJMHGCIH-YULJUOMCSA-N. The full InChI is InChI=1S/C22H22N4O/c1-4-18(16-11-9-14(2)10-12-16)25-21(15(3)23)22(27)26-20-13-17-7-5-6-8-19(17)24-20/h4-13,24H,1,23H2,2-3H3,(H,26,27)/b21-15+,25-18+.
What are the key properties of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide has a molecular weight of 358.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide is sourced from PubChem (CID 135270078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).