(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one

C26H32N2O — CID 157329260

IUPAC(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one
SMILESCc1c(/C=C/C(=O)CCCc2ccccc2)c2ccccc2n1CCCN(C)C
InChIInChI=1S/C26H32N2O/c1-21-24(18-17-23(29)14-9-13-22-11-5-4-6-12-22)25-15-7-8-16-26(25)28(21)20-10-19-27(2)3/h4-8,11-12,15-18H,9-10,13-14,19-20H2,1-3H3/b18-17+
InChIKeyUKHKYFFXOOZVQJ-ISLYRVAYSA-N
MW388.56 g/mol
LogP5.51
Rot. Bonds10

About (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one

(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one (PubChem CID 157329260) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one
PubChem CID157329260
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one
SMILESCc1c(/C=C/C(=O)CCCc2ccccc2)c2ccccc2n1CCCN(C)C
InChIInChI=1S/C26H32N2O/c1-21-24(18-17-23(29)14-9-13-22-11-5-4-6-12-22)25-15-7-8-16-26(25)28(21)20-10-19-27(2)3/h4-8,11-12,15-18H,9-10,13-14,19-20H2,1-3H3/b18-17+
InChIKeyUKHKYFFXOOZVQJ-ISLYRVAYSA-N
XLogP5.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 91799379
(E)-1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one;(E)-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 159115846
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
CID 68895529
(E)-3-[1-[3-(dimethylamino)propyl]-2,5-dimethylindol-3-yl]-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129198830
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
CID 14914493
(E)-3-[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 144846948
4-[1-[3-(dimethylamino)propyl]indol-3-yl]butanoic acid
CID 114525705
3-benzyl-1-[3-(dimethylamino)propyl]-N-(4-propylphenyl)indole-2-carboxamide
CID 10671386
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 170877439
2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 23606618

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one?
The IUPAC name of (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one (CID 157329260) is (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one.
What is the SMILES notation for (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one?
The canonical SMILES for (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one is Cc1c(/C=C/C(=O)CCCc2ccccc2)c2ccccc2n1CCCN(C)C.
What is the InChIKey of (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one?
The InChIKey is UKHKYFFXOOZVQJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H32N2O/c1-21-24(18-17-23(29)14-9-13-22-11-5-4-6-12-22)25-15-7-8-16-26(25)28(21)20-10-19-27(2)3/h4-8,11-12,15-18H,9-10,13-14,19-20H2,1-3H3/b18-17+.
What are the key properties of (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one?
(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one has a molecular weight of 388.56 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one is sourced from PubChem (CID 157329260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).