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

C30H35Cl2N3O — CID 44533611

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C1CCN(CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c1-20-30(25-4-2-3-5-28(25)33-20)23-14-16-35(17-15-23)19-22-6-10-24(11-7-22)34-29(36)13-9-21-8-12-26(31)27(32)18-21/h2-5,8-9,12-13,18,22-24,33H,6-7,10-11,14-17,19H2,1H3,(H,34,36)/b13-9+
InChIKeyAZZHSHMJABFTHY-UKTHLTGXSA-N
MW524.54 g/mol
LogP7.35
Rot. Bonds6

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

(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44533611) 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-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID44533611
Molecular FormulaC30H35Cl2N3O
Molecular Weight524.54 g/mol
Exact Mass523.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C1CCN(CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C30H35Cl2N3O/c1-20-30(25-4-2-3-5-28(25)33-20)23-14-16-35(17-15-23)19-22-6-10-24(11-7-22)34-29(36)13-9-21-8-12-26(31)27(32)18-21/h2-5,8-9,12-13,18,22-24,33H,6-7,10-11,14-17,19H2,1H3,(H,34,36)/b13-9+
InChIKeyAZZHSHMJABFTHY-UKTHLTGXSA-N
XLogP7.35
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44533611) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is Cc1[nH]c2ccccc2c1C1CCN(CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is AZZHSHMJABFTHY-UKTHLTGXSA-N. The full InChI is InChI=1S/C30H35Cl2N3O/c1-20-30(25-4-2-3-5-28(25)33-20)23-14-16-35(17-15-23)19-22-6-10-24(11-7-22)34-29(36)13-9-21-8-12-26(31)27(32)18-21/h2-5,8-9,12-13,18,22-24,33H,6-7,10-11,14-17,19H2,1H3,(H,34,36)/b13-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 524.54 g/mol, XLogP of 7.35, 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-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44533611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).