N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide

C21H29F3N2O — CID 170774453

IUPACN-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide
SMILESCCCCN1CC(C)(CC2CCCC2)c2ccc(NC(=O)C(F)(F)F)cc21
InChIInChI=1S/C21H29F3N2O/c1-3-4-11-26-14-20(2,13-15-7-5-6-8-15)17-10-9-16(12-18(17)26)25-19(27)21(22,23)24/h9-10,12,15H,3-8,11,13-14H2,1-2H3,(H,25,27)
InChIKeyXHGJNZISGOYMNH-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.65
Rot. Bonds6

About N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide

N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 170774453) has the molecular formula C21H29F3N2O and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide
PubChem CID170774453
Molecular FormulaC21H29F3N2O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC NameN-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide
SMILESCCCCN1CC(C)(CC2CCCC2)c2ccc(NC(=O)C(F)(F)F)cc21
InChIInChI=1S/C21H29F3N2O/c1-3-4-11-26-14-20(2,13-15-7-5-6-8-15)17-10-9-16(12-18(17)26)25-19(27)21(22,23)24/h9-10,12,15H,3-8,11,13-14H2,1-2H3,(H,25,27)
InChIKeyXHGJNZISGOYMNH-UHFFFAOYSA-N
XLogP5.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide (CID 170774453) is N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide is CCCCN1CC(C)(CC2CCCC2)c2ccc(NC(=O)C(F)(F)F)cc21.
What is the InChIKey of N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is XHGJNZISGOYMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O/c1-3-4-11-26-14-20(2,13-15-7-5-6-8-15)17-10-9-16(12-18(17)26)25-19(27)21(22,23)24/h9-10,12,15H,3-8,11,13-14H2,1-2H3,(H,25,27).
What are the key properties of N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide?
N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 382.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-3-(cyclopentylmethyl)-3-methyl-2H-indol-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170774453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).