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

C23H25FN2O4 — CID 11517180

IUPACtert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate
SMILESCC(=O)N(C)c1ccc(OCc2cc3ccc(F)cc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H25FN2O4/c1-15(27)25(5)18-8-10-20(11-9-18)29-14-19-12-16-6-7-17(24)13-21(16)26(19)22(28)30-23(2,3)4/h6-13H,14H2,1-5H3
InChIKeyBXNFUUUVBGSCTJ-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.13
Rot. Bonds4

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

tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate (PubChem CID 11517180) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate
PubChem CID11517180
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate
SMILESCC(=O)N(C)c1ccc(OCc2cc3ccc(F)cc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H25FN2O4/c1-15(27)25(5)18-8-10-20(11-9-18)29-14-19-12-16-6-7-17(24)13-21(16)26(19)22(28)30-23(2,3)4/h6-13H,14H2,1-5H3
InChIKeyBXNFUUUVBGSCTJ-UHFFFAOYSA-N
XLogP5.13
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-chloro-2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-fluoroindole-1-carboxylate
CID 11503786
2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 11999572
tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
CID 146349300
tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11662127
2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid
CID 69296403
CID 153276556
CID 153276556
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
N-[4-[(3-fluorophenyl)methoxy]phenyl]-N,2,2-trimethylpropanamide
CID 112828000
N-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-N-methylacetamide
CID 110006023
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate (CID 11517180) is tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate is CC(=O)N(C)c1ccc(OCc2cc3ccc(F)cc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate?
The InChIKey is BXNFUUUVBGSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15(27)25(5)18-8-10-20(11-9-18)29-14-19-12-16-6-7-17(24)13-21(16)26(19)22(28)30-23(2,3)4/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate?
tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 11517180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).