ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate

C35H38F3N3O3 — CID 44532837

IUPACethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)NCCCCN2CCC(c3cn(C)c4ccccc34)CC2)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H38F3N3O3/c1-3-44-34(43)30-22-26(12-15-28(30)24-10-13-27(14-11-24)35(36,37)38)33(42)39-18-6-7-19-41-20-16-25(17-21-41)31-23-40(2)32-9-5-4-8-29(31)32/h4-5,8-15,22-23,25H,3,6-7,16-21H2,1-2H3,(H,39,42)
InChIKeyNKEDBINVMJPIQJ-UHFFFAOYSA-N
MW605.70 g/mol
LogP7.43
Rot. Bonds10

About ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate

ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 44532837) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID44532837
Molecular FormulaC35H38F3N3O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Nameethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)NCCCCN2CCC(c3cn(C)c4ccccc34)CC2)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H38F3N3O3/c1-3-44-34(43)30-22-26(12-15-28(30)24-10-13-27(14-11-24)35(36,37)38)33(42)39-18-6-7-19-41-20-16-25(17-21-41)31-23-40(2)32-9-5-4-8-29(31)32/h4-5,8-15,22-23,25H,3,6-7,16-21H2,1-2H3,(H,39,42)
InChIKeyNKEDBINVMJPIQJ-UHFFFAOYSA-N
XLogP7.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate (CID 44532837) is ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1cc(C(=O)NCCCCN2CCC(c3cn(C)c4ccccc34)CC2)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is NKEDBINVMJPIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O3/c1-3-44-34(43)30-22-26(12-15-28(30)24-10-13-27(14-11-24)35(36,37)38)33(42)39-18-6-7-19-41-20-16-25(17-21-41)31-23-40(2)32-9-5-4-8-29(31)32/h4-5,8-15,22-23,25H,3,6-7,16-21H2,1-2H3,(H,39,42).
What are the key properties of ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 605.70 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 44532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).