methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate

C32H37Cl2N3O3 — CID 44534546

IUPACmethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate
SMILESCOC(=O)CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C32H37Cl2N3O3/c1-40-32(39)21-37(31(38)13-9-22-8-12-28(33)29(34)18-22)25-10-6-23(7-11-25)20-36-16-14-24(15-17-36)27-19-35-30-5-3-2-4-26(27)30/h2-5,8-9,12-13,18-19,23-25,35H,6-7,10-11,14-17,20-21H2,1H3/b13-9+
InChIKeyBEUWAUDFSRTHJQ-UKTHLTGXSA-N
MW582.57 g/mol
LogP6.93
Rot. Bonds8

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

methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate (PubChem CID 44534546) has the molecular formula C32H37Cl2N3O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate
PubChem CID44534546
Molecular FormulaC32H37Cl2N3O3
Molecular Weight582.57 g/mol
Exact Mass581.22
IUPAC Namemethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate
SMILESCOC(=O)CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C32H37Cl2N3O3/c1-40-32(39)21-37(31(38)13-9-22-8-12-28(33)29(34)18-22)25-10-6-23(7-11-25)20-36-16-14-24(15-17-36)27-19-35-30-5-3-2-4-26(27)30/h2-5,8-9,12-13,18-19,23-25,35H,6-7,10-11,14-17,20-21H2,1H3/b13-9+
InChIKeyBEUWAUDFSRTHJQ-UKTHLTGXSA-N
XLogP6.93
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate (CID 44534546) is methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate is COC(=O)CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)C1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate?
The InChIKey is BEUWAUDFSRTHJQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H37Cl2N3O3/c1-40-32(39)21-37(31(38)13-9-22-8-12-28(33)29(34)18-22)25-10-6-23(7-11-25)20-36-16-14-24(15-17-36)27-19-35-30-5-3-2-4-26(27)30/h2-5,8-9,12-13,18-19,23-25,35H,6-7,10-11,14-17,20-21H2,1H3/b13-9+.
What are the key properties of methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate?
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate has a molecular weight of 582.57 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]amino]acetate is sourced from PubChem (CID 44534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).