(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one

C27H31Cl2N3O — CID 44534315

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCN(CCCc1c[nH]c2ccccc12)CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H31Cl2N3O/c1-31(14-4-5-22-18-30-26-7-3-2-6-23(22)26)19-21-12-15-32(16-13-21)27(33)11-9-20-8-10-24(28)25(29)17-20/h2-3,6-11,17-18,21,30H,4-5,12-16,19H2,1H3/b11-9+
InChIKeyDJHCGSCTWUZXKM-PKNBQFBNSA-N
MW484.47 g/mol
LogP6.29
Rot. Bonds8

About (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44534315) has the molecular formula C27H31Cl2N3O and a molecular weight of 484.47 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID44534315
Molecular FormulaC27H31Cl2N3O
Molecular Weight484.47 g/mol
Exact Mass483.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCN(CCCc1c[nH]c2ccccc12)CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H31Cl2N3O/c1-31(14-4-5-22-18-30-26-7-3-2-6-23(22)26)19-21-12-15-32(16-13-21)27(33)11-9-20-8-10-24(28)25(29)17-20/h2-3,6-11,17-18,21,30H,4-5,12-16,19H2,1H3/b11-9+
InChIKeyDJHCGSCTWUZXKM-PKNBQFBNSA-N
XLogP6.29
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 44534315) is (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one is CN(CCCc1c[nH]c2ccccc12)CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DJHCGSCTWUZXKM-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H31Cl2N3O/c1-31(14-4-5-22-18-30-26-7-3-2-6-23(22)26)19-21-12-15-32(16-13-21)27(33)11-9-20-8-10-24(28)25(29)17-20/h2-3,6-11,17-18,21,30H,4-5,12-16,19H2,1H3/b11-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 484.47 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[[3-(1H-indol-3-yl)propyl-methylamino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44534315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).