tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate

C25H26ClFN2O4 — CID 11503786

IUPACtert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate
SMILESCN(C(=O)C1CC1)c1ccc(OCc2cc3cc(F)c(Cl)cc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(31)29-18(11-16-12-21(27)20(26)13-22(16)29)14-32-19-9-7-17(8-10-19)28(4)23(30)15-5-6-15/h7-13,15H,5-6,14H2,1-4H3
InChIKeyUPQQEBGMRHIRIR-UHFFFAOYSA-N
MW472.94 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate

tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate (PubChem CID 11503786) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate
PubChem CID11503786
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Nametert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate
SMILESCN(C(=O)C1CC1)c1ccc(OCc2cc3cc(F)c(Cl)cc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(31)29-18(11-16-12-21(27)20(26)13-22(16)29)14-32-19-9-7-17(8-10-19)28(4)23(30)15-5-6-15/h7-13,15H,5-6,14H2,1-4H3
InChIKeyUPQQEBGMRHIRIR-UHFFFAOYSA-N
XLogP6.17
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate
CID 11517180
2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid
CID 69296403
2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 11999572
N-[4-(3-aminopropoxy)phenyl]-N-methylcyclopropanecarboxamide
CID 28755916
tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
CID 146349300
N-(4-tert-butylphenyl)-N-methylcyclopropanecarboxamide
CID 69029843
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]-2-fluorophenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11712772
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid
CID 155557546
1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 170903339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate (CID 11503786) is tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate is CN(C(=O)C1CC1)c1ccc(OCc2cc3cc(F)c(Cl)cc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate?
The InChIKey is UPQQEBGMRHIRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(31)29-18(11-16-12-21(27)20(26)13-22(16)29)14-32-19-9-7-17(8-10-19)28(4)23(30)15-5-6-15/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate?
tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate has a molecular weight of 472.94 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 11503786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).