N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide

C27H32FN3O5 — CID 42534718

IUPACN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(C(=O)NCCc3c(C)[nH]c4ccc(F)cc34)CC2)cc(OC)c1OC
InChIInChI=1S/C27H32FN3O5/c1-16-20(21-15-19(28)5-6-22(21)30-16)7-10-29-26(32)17-8-11-31(12-9-17)27(33)18-13-23(34-2)25(36-4)24(14-18)35-3/h5-6,13-15,17,30H,7-12H2,1-4H3,(H,29,32)
InChIKeyDSSKNEGSCFGFSM-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.85
Rot. Bonds8

About N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide

N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 42534718) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
PubChem CID42534718
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC NameN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
SMILESCOc1cc(C(=O)N2CCC(C(=O)NCCc3c(C)[nH]c4ccc(F)cc34)CC2)cc(OC)c1OC
InChIInChI=1S/C27H32FN3O5/c1-16-20(21-15-19(28)5-6-22(21)30-16)7-10-29-26(32)17-8-11-31(12-9-17)27(33)18-13-23(34-2)25(36-4)24(14-18)35-3/h5-6,13-15,17,30H,7-12H2,1-4H3,(H,29,32)
InChIKeyDSSKNEGSCFGFSM-UHFFFAOYSA-N
XLogP3.85
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide (CID 42534718) is N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide is COc1cc(C(=O)N2CCC(C(=O)NCCc3c(C)[nH]c4ccc(F)cc34)CC2)cc(OC)c1OC.
What is the InChIKey of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is DSSKNEGSCFGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-16-20(21-15-19(28)5-6-22(21)30-16)7-10-29-26(32)17-8-11-31(12-9-17)27(33)18-13-23(34-2)25(36-4)24(14-18)35-3/h5-6,13-15,17,30H,7-12H2,1-4H3,(H,29,32).
What are the key properties of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide?
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 42534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).