tert-butyl 6-fluoro-3-methylindole-1-carboxylate

C14H16FNO2 — CID 45103063

IUPACtert-butyl 6-fluoro-3-methylindole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C14H16FNO2/c1-9-8-16(13(17)18-14(2,3)4)12-7-10(15)5-6-11(9)12/h5-8H,1-4H3
InChIKeyBJZUDNRMUXEVJW-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.87
Rot. Bonds

About tert-butyl 6-fluoro-3-methylindole-1-carboxylate

tert-butyl 6-fluoro-3-methylindole-1-carboxylate (PubChem CID 45103063) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-methylindole-1-carboxylate
PubChem CID45103063
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Nametert-butyl 6-fluoro-3-methylindole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C14H16FNO2/c1-9-8-16(13(17)18-14(2,3)4)12-7-10(15)5-6-11(9)12/h5-8H,1-4H3
InChIKeyBJZUDNRMUXEVJW-UHFFFAOYSA-N
XLogP3.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
CID 155213730
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 122529608
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
CID 163918963
tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293107
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
CID 156632011
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-methylindole-1-carboxylate (CID 45103063) is tert-butyl 6-fluoro-3-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-methylindole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12.
What is the InChIKey of tert-butyl 6-fluoro-3-methylindole-1-carboxylate?
The InChIKey is BJZUDNRMUXEVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9-8-16(13(17)18-14(2,3)4)12-7-10(15)5-6-11(9)12/h5-8H,1-4H3.
What are the key properties of tert-butyl 6-fluoro-3-methylindole-1-carboxylate?
tert-butyl 6-fluoro-3-methylindole-1-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-methylindole-1-carboxylate is sourced from PubChem (CID 45103063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).