(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

C29H33Cl2N3O — CID 44534424

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(c3cc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C29H33Cl2N3O/c30-25-11-7-20(17-26(25)31)8-12-29(35)32-24-9-5-21(6-10-24)19-34-15-13-22(14-16-34)28-18-23-3-1-2-4-27(23)33-28/h1-4,7-8,11-12,17-18,21-22,24,33H,5-6,9-10,13-16,19H2,(H,32,35)/b12-8+
InChIKeyWKWDZEMKMCCHGD-XYOKQWHBSA-N
MW510.51 g/mol
LogP7.04
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534424) has the molecular formula C29H33Cl2N3O and a molecular weight of 510.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID44534424
Molecular FormulaC29H33Cl2N3O
Molecular Weight510.51 g/mol
Exact Mass509.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(c3cc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C29H33Cl2N3O/c30-25-11-7-20(17-26(25)31)8-12-29(35)32-24-9-5-21(6-10-24)19-34-15-13-22(14-16-34)28-18-23-3-1-2-4-27(23)33-28/h1-4,7-8,11-12,17-18,21-22,24,33H,5-6,9-10,13-16,19H2,(H,32,35)/b12-8+
InChIKeyWKWDZEMKMCCHGD-XYOKQWHBSA-N
XLogP7.04
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 57.04
H-Bond Donors ≤ 52
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)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534424) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(c3cc4ccccc4[nH]3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is WKWDZEMKMCCHGD-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H33Cl2N3O/c30-25-11-7-20(17-26(25)31)8-12-29(35)32-24-9-5-21(6-10-24)19-34-15-13-22(14-16-34)28-18-23-3-1-2-4-27(23)33-28/h1-4,7-8,11-12,17-18,21-22,24,33H,5-6,9-10,13-16,19H2,(H,32,35)/b12-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).