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

C30H35Cl2N3O — CID 44534419

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(Cc3cc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c31-27-11-7-21(18-28(27)32)8-12-30(36)34-25-9-5-23(6-10-25)20-35-15-13-22(14-16-35)17-26-19-24-3-1-2-4-29(24)33-26/h1-4,7-8,11-12,18-19,22-23,25,33H,5-6,9-10,13-17,20H2,(H,34,36)/b12-8+
InChIKeyDVPIKXCLRWWIPR-XYOKQWHBSA-N
MW524.54 g/mol
LogP7.12
Rot. Bonds7

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

(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534419) has the molecular formula C30H35Cl2N3O and a molecular weight of 524.54 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID44534419
Molecular FormulaC30H35Cl2N3O
Molecular Weight524.54 g/mol
Exact Mass523.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(Cc3cc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c31-27-11-7-21(18-28(27)32)8-12-30(36)34-25-9-5-23(6-10-25)20-35-15-13-22(14-16-35)17-26-19-24-3-1-2-4-29(24)33-26/h1-4,7-8,11-12,18-19,22-23,25,33H,5-6,9-10,13-17,20H2,(H,34,36)/b12-8+
InChIKeyDVPIKXCLRWWIPR-XYOKQWHBSA-N
XLogP7.12
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 ≤ 57.12
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-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534419) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)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-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(Cc3cc4ccccc4[nH]3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is DVPIKXCLRWWIPR-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c31-27-11-7-21(18-28(27)32)8-12-30(36)34-25-9-5-23(6-10-25)20-35-15-13-22(14-16-35)17-26-19-24-3-1-2-4-29(24)33-26/h1-4,7-8,11-12,18-19,22-23,25,33H,5-6,9-10,13-17,20H2,(H,34,36)/b12-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 524.54 g/mol, XLogP of 7.12, 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-[4-[[4-(1H-indol-2-ylmethyl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).