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

C31H39N3O3 — CID 44534128

IUPAC3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1OC
InChIInChI=1S/C31H39N3O3/c1-36-29-13-9-22(19-30(29)37-2)10-14-31(35)33-25-11-7-23(8-12-25)21-34-17-15-24(16-18-34)27-20-32-28-6-4-3-5-26(27)28/h3-6,9-10,13-14,19-20,23-25,32H,7-8,11-12,15-18,21H2,1-2H3,(H,33,35)
InChIKeyVVOPSBQBOLRBPJ-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.75
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534128) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID44534128
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1OC
InChIInChI=1S/C31H39N3O3/c1-36-29-13-9-22(19-30(29)37-2)10-14-31(35)33-25-11-7-23(8-12-25)21-34-17-15-24(16-18-34)27-20-32-28-6-4-3-5-26(27)28/h3-6,9-10,13-14,19-20,23-25,32H,7-8,11-12,15-18,21H2,1-2H3,(H,33,35)
InChIKeyVVOPSBQBOLRBPJ-UHFFFAOYSA-N
XLogP5.75
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.75
H-Bond Donors ≤ 52
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 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534128) is 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is COc1ccc(C=CC(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is VVOPSBQBOLRBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-36-29-13-9-22(19-30(29)37-2)10-14-31(35)33-25-11-7-23(8-12-25)21-34-17-15-24(16-18-34)27-20-32-28-6-4-3-5-26(27)28/h3-6,9-10,13-14,19-20,23-25,32H,7-8,11-12,15-18,21H2,1-2H3,(H,33,35).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 501.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).