(E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride

C26H32ClN3O — CID 139716625

IUPAC(E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride
SMILESCN(C)C(=O)/C=C/c1ccc2c(c1)c(CC1CCN(Cc3ccccc3)C1)cn2C.Cl
InChIInChI=1S/C26H31N3O.ClH/c1-27(2)26(30)12-10-20-9-11-25-24(16-20)23(19-28(25)3)15-22-13-14-29(18-22)17-21-7-5-4-6-8-21;/h4-12,16,19,22H,13-15,17-18H2,1-3H3;1H/b12-10+;
InChIKeyVGAKQDUULVDAEE-VHPXAQPISA-N
MW438.02 g/mol
LogP4.77
Rot. Bonds6

About (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride

(E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride (PubChem CID 139716625) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride
PubChem CID139716625
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC Name(E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride
SMILESCN(C)C(=O)/C=C/c1ccc2c(c1)c(CC1CCN(Cc3ccccc3)C1)cn2C.Cl
InChIInChI=1S/C26H31N3O.ClH/c1-27(2)26(30)12-10-20-9-11-25-24(16-20)23(19-28(25)3)15-22-13-14-29(18-22)17-21-7-5-4-6-8-21;/h4-12,16,19,22H,13-15,17-18H2,1-3H3;1H/b12-10+;
InChIKeyVGAKQDUULVDAEE-VHPXAQPISA-N
XLogP4.77
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 54.77
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

CID 68470
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CID 823206
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CID 6918831
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CID 44230733
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CID 6917436
CID 6917436
CID 10336561
CID 10336561
CID 201111
CID 201111
CID 119025985
CID 119025985
CID 5327671
CID 5327671
CID 5327690
CID 5327690
CID 5327706
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CID 20722800
CID 20722800

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride (CID 139716625) is (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride is CN(C)C(=O)/C=C/c1ccc2c(c1)c(CC1CCN(Cc3ccccc3)C1)cn2C.Cl.
What is the InChIKey of (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride?
The InChIKey is VGAKQDUULVDAEE-VHPXAQPISA-N. The full InChI is InChI=1S/C26H31N3O.ClH/c1-27(2)26(30)12-10-20-9-11-25-24(16-20)23(19-28(25)3)15-22-13-14-29(18-22)17-21-7-5-4-6-8-21;/h4-12,16,19,22H,13-15,17-18H2,1-3H3;1H/b12-10+;.
What are the key properties of (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride?
(E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride has a molecular weight of 438.02 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(1-benzylpyrrolidin-3-yl)methyl]-1-methylindol-5-yl]-N,N-dimethylprop-2-enamide;hydrochloride is sourced from PubChem (CID 139716625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).