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

C29H33Cl2N3O — CID 44534340

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(Cc3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H33Cl2N3O/c30-26-7-5-21(18-27(26)31)6-8-29(35)34-15-11-23(12-16-34)20-33-13-9-22(10-14-33)17-24-19-32-28-4-2-1-3-25(24)28/h1-8,18-19,22-23,32H,9-17,20H2/b8-6+
InChIKeyWBJPTIARYMDWOQ-SOFGYWHQSA-N
MW510.51 g/mol
LogP6.68
Rot. Bonds6

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

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44534340) has the molecular formula C29H33Cl2N3O and a molecular weight of 510.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID44534340
Molecular FormulaC29H33Cl2N3O
Molecular Weight510.51 g/mol
Exact Mass509.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(Cc3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C29H33Cl2N3O/c30-26-7-5-21(18-27(26)31)6-8-29(35)34-15-11-23(12-16-34)20-33-13-9-22(10-14-33)17-24-19-32-28-4-2-1-3-25(24)28/h1-8,18-19,22-23,32H,9-17,20H2/b8-6+
InChIKeyWBJPTIARYMDWOQ-SOFGYWHQSA-N
XLogP6.68
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.68
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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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-[4-[[(3R,4R)-3-hydroxy-4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534008
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534044
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 142173273
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534576
(2-chlorophenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086545
2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide
CID 44526838
(E)-1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 45481005
N-[3-[1-[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]acetamide
CID 44534310
1-[4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 44534136
3-(4-ethoxy-3-methoxyphenyl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55810468

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 44534340) is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(Cc3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WBJPTIARYMDWOQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H33Cl2N3O/c30-26-7-5-21(18-27(26)31)6-8-29(35)34-15-11-23(12-16-34)20-33-13-9-22(10-14-33)17-24-19-32-28-4-2-1-3-25(24)28/h1-8,18-19,22-23,32H,9-17,20H2/b8-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 510.51 g/mol, XLogP of 6.68, 6 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-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44534340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).