butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate

C26H29F3N2O2 — CID 158158926

IUPACbutyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O2/c1-2-3-13-33-25(32)22-16-21(19-6-7-19)17-30-23(22)15-18-5-8-24-20(14-18)9-12-31(24)11-4-10-26(27,28)29/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3
InChIKeySGHOHRFPAOVFGG-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.80
Rot. Bonds10

About butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate

butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate (PubChem CID 158158926) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
PubChem CID158158926
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Namebutyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O2/c1-2-3-13-33-25(32)22-16-21(19-6-7-19)17-30-23(22)15-18-5-8-24-20(14-18)9-12-31(24)11-4-10-26(27,28)29/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3
InChIKeySGHOHRFPAOVFGG-UHFFFAOYSA-N
XLogP6.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

Indocate
CID 65776
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
Amindocate
CID 178144
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
[1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-5-yl]methanol
CID 24768507
5-(methoxymethyl)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768508
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16338995

Frequently Asked Questions

What is the IUPAC name of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate (CID 158158926) is butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate is CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCCC(F)(F)F)c1.
What is the InChIKey of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
The InChIKey is SGHOHRFPAOVFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-2-3-13-33-25(32)22-16-21(19-6-7-19)17-30-23(22)15-18-5-8-24-20(14-18)9-12-31(24)11-4-10-26(27,28)29/h5,8-9,12,14,16-17,19H,2-4,6-7,10-11,13,15H2,1H3.
What are the key properties of butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate?
butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158158926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).