(E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide

C31H35N3O2 — CID 89232092

IUPAC(E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(Cn2cc(CCN(C)C)c3cc(/C=C/C(=O)NCc4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C31H35N3O2/c1-23-5-7-25(8-6-23)20-32-31(35)16-12-24-11-15-30-29(19-24)27(17-18-33(2)3)22-34(30)21-26-9-13-28(36-4)14-10-26/h5-16,19,22H,17-18,20-21H2,1-4H3,(H,32,35)/b16-12+
InChIKeyIDCIOKGREAFKEA-FOWTUZBSSA-N
MW481.64 g/mol
LogP5.44
Rot. Bonds10

About (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide

(E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 89232092) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide
PubChem CID89232092
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(Cn2cc(CCN(C)C)c3cc(/C=C/C(=O)NCc4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C31H35N3O2/c1-23-5-7-25(8-6-23)20-32-31(35)16-12-24-11-15-30-29(19-24)27(17-18-33(2)3)22-34(30)21-26-9-13-28(36-4)14-10-26/h5-16,19,22H,17-18,20-21H2,1-4H3,(H,32,35)/b16-12+
InChIKeyIDCIOKGREAFKEA-FOWTUZBSSA-N
XLogP5.44
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide (CID 89232092) is (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide is COc1ccc(Cn2cc(CCN(C)C)c3cc(/C=C/C(=O)NCc4ccc(C)cc4)ccc32)cc1.
What is the InChIKey of (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is IDCIOKGREAFKEA-FOWTUZBSSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-23-5-7-25(8-6-23)20-32-31(35)16-12-24-11-15-30-29(19-24)27(17-18-33(2)3)22-34(30)21-26-9-13-28(36-4)14-10-26/h5-16,19,22H,17-18,20-21H2,1-4H3,(H,32,35)/b16-12+.
What are the key properties of (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
(E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 481.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]indol-5-yl]-N-[(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 89232092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).