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

C30H35Cl2N3O — CID 44534006

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCC1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c31-27-11-7-22(19-28(27)32)8-12-30(36)33-16-13-21-5-9-24(10-6-21)35-17-14-23(15-18-35)26-20-34-29-4-2-1-3-25(26)29/h1-4,7-8,11-12,19-21,23-24,34H,5-6,9-10,13-18H2,(H,33,36)/b12-8+
InChIKeyZZEORAWDZHRABV-XYOKQWHBSA-N
MW524.54 g/mol
LogP7.43
Rot. Bonds7

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

(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide (PubChem CID 44534006) has the molecular formula C30H35Cl2N3O and a molecular weight of 524.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
PubChem CID44534006
Molecular FormulaC30H35Cl2N3O
Molecular Weight524.54 g/mol
Exact Mass523.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCC1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c31-27-11-7-22(19-28(27)32)8-12-30(36)33-16-13-21-5-9-24(10-6-21)35-17-14-23(15-18-35)26-20-34-29-4-2-1-3-25(26)29/h1-4,7-8,11-12,19-21,23-24,34H,5-6,9-10,13-18H2,(H,33,36)/b12-8+
InChIKeyZZEORAWDZHRABV-XYOKQWHBSA-N
XLogP7.43
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 57.43
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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Related Compounds

3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
CID 54305331
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44533324
(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)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
(3,4-dichlorophenyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 84558891
(2E,4E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-5-phenylpenta-2,4-dienamide
CID 44533348
[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
CID 10814826
(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44533929
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide (CID 44534006) is (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCC1CCC(N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide?
The InChIKey is ZZEORAWDZHRABV-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c31-27-11-7-22(19-28(27)32)8-12-30(36)33-16-13-21-5-9-24(10-6-21)35-17-14-23(15-18-35)26-20-34-29-4-2-1-3-25(26)29/h1-4,7-8,11-12,19-21,23-24,34H,5-6,9-10,13-18H2,(H,33,36)/b12-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide has a molecular weight of 524.54 g/mol, XLogP of 7.43, 7 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-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide is sourced from PubChem (CID 44534006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).