(E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide

C23H25N3O2 — CID 59031501

IUPAC(E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2cccc3[nH]ccc23)cc1C)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C23H25N3O2/c1-13-12-20(18-6-5-7-21-19(18)8-9-25-21)14(2)10-17(13)11-15(3)23(28)26-16(4)22(24)27/h5-12,16,25H,1-4H3,(H2,24,27)(H,26,28)/b15-11+/t16-/m1/s1
InChIKeyILFIFDOUBWWUCQ-RBFDBLARSA-N
MW375.47 g/mol
LogP3.85
Rot. Bonds5

About (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide

(E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide (PubChem CID 59031501) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
PubChem CID59031501
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2cccc3[nH]ccc23)cc1C)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C23H25N3O2/c1-13-12-20(18-6-5-7-21-19(18)8-9-25-21)14(2)10-17(13)11-15(3)23(28)26-16(4)22(24)27/h5-12,16,25H,1-4H3,(H2,24,27)(H,26,28)/b15-11+/t16-/m1/s1
InChIKeyILFIFDOUBWWUCQ-RBFDBLARSA-N
XLogP3.85
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyclopropyl-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031388
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(Z)-2-acetamido-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
CID 59031194
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
CID 91018713
1-amino-1-(1H-indol-4-yl)propan-2-one
CID 55270275
N-[3-bromo-5-(1H-indol-4-yl)phenyl]acetamide
CID 69193862
4-amino-2-(1H-indol-4-yl)pyrimidine-5-carboxamide
CID 90082572
5-(1H-indol-4-yl)-3-(5-methyl-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 164948500
(E)-3-[4-(4-aminophenyl)-2,5-dimethylphenyl]-N-tert-butyl-2-methylprop-2-enamide
CID 59031475
(2S)-2-(1H-indole-4-carbonylamino)propanoic acid
CID 93286189

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide (CID 59031501) is (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(C)c(-c2cccc3[nH]ccc23)cc1C)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The InChIKey is ILFIFDOUBWWUCQ-RBFDBLARSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-13-12-20(18-6-5-7-21-19(18)8-9-25-21)14(2)10-17(13)11-15(3)23(28)26-16(4)22(24)27/h5-12,16,25H,1-4H3,(H2,24,27)(H,26,28)/b15-11+/t16-/m1/s1.
What are the key properties of (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide?
(E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-(1H-indol-4-yl)-2,5-dimethylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 59031501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).