tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate

C24H24F3NO2 — CID 167310814

IUPACtert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate
SMILESCC1CC(c2c(-c3ccc(F)cc3)n(C(=O)OC(C)(C)C)c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H24F3NO2/c1-13-9-15(10-13)20-18-11-17(26)12-19(27)22(18)28(23(29)30-24(2,3)4)21(20)14-5-7-16(25)8-6-14/h5-8,11-13,15H,9-10H2,1-4H3
InChIKeyKTRYQHLMQDYMPM-UHFFFAOYSA-N
MW415.46 g/mol
LogP7.02
Rot. Bonds2

About tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate

tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate (PubChem CID 167310814) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate
PubChem CID167310814
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Nametert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate
SMILESCC1CC(c2c(-c3ccc(F)cc3)n(C(=O)OC(C)(C)C)c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H24F3NO2/c1-13-9-15(10-13)20-18-11-17(26)12-19(27)22(18)28(23(29)30-24(2,3)4)21(20)14-5-7-16(25)8-6-14/h5-8,11-13,15H,9-10H2,1-4H3
InChIKeyKTRYQHLMQDYMPM-UHFFFAOYSA-N
XLogP7.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate
CID 154941584
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CID 67212019
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl 4-[4-(2,6-difluorophenyl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 134498578
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
CID 150751813
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate (CID 167310814) is tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate is CC1CC(c2c(-c3ccc(F)cc3)n(C(=O)OC(C)(C)C)c3c(F)cc(F)cc23)C1.
What is the InChIKey of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate?
The InChIKey is KTRYQHLMQDYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2/c1-13-9-15(10-13)20-18-11-17(26)12-19(27)22(18)28(23(29)30-24(2,3)4)21(20)14-5-7-16(25)8-6-14/h5-8,11-13,15H,9-10H2,1-4H3.
What are the key properties of tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate?
tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate has a molecular weight of 415.46 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methylcyclobutyl)indole-1-carboxylate is sourced from PubChem (CID 167310814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).