4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide

C29H34F3N5O2 — CID 134329696

IUPAC4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide
SMILESCCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCN(C(=O)NC4CCN(C(=O)C(F)(F)F)CC4)CC3)cc12
InChIInChI=1S/C29H34F3N5O2/c1-3-23-24-17-20(4-5-25(24)35-26(23)21-6-11-33-18(2)16-21)19-7-12-37(13-8-19)28(39)34-22-9-14-36(15-10-22)27(38)29(30,31)32/h4-6,11,16-17,19,22,35H,3,7-10,12-15H2,1-2H3,(H,34,39)
InChIKeyWKQSPPUICSTBOL-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.54
Rot. Bonds4

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

4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 134329696) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide
PubChem CID134329696
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide
SMILESCCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCN(C(=O)NC4CCN(C(=O)C(F)(F)F)CC4)CC3)cc12
InChIInChI=1S/C29H34F3N5O2/c1-3-23-24-17-20(4-5-25(24)35-26(23)21-6-11-33-18(2)16-21)19-7-12-37(13-8-19)28(39)34-22-9-14-36(15-10-22)27(38)29(30,31)32/h4-6,11,16-17,19,22,35H,3,7-10,12-15H2,1-2H3,(H,34,39)
InChIKeyWKQSPPUICSTBOL-UHFFFAOYSA-N
XLogP5.54
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide (CID 134329696) is 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide is CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCN(C(=O)NC4CCN(C(=O)C(F)(F)F)CC4)CC3)cc12.
What is the InChIKey of 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide?
The InChIKey is WKQSPPUICSTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-3-23-24-17-20(4-5-25(24)35-26(23)21-6-11-33-18(2)16-21)19-7-12-37(13-8-19)28(39)34-22-9-14-36(15-10-22)27(38)29(30,31)32/h4-6,11,16-17,19,22,35H,3,7-10,12-15H2,1-2H3,(H,34,39).
What are the key properties of 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide?
4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 134329696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).