tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate

C21H20FNO3 — CID 163211812

IUPACtert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
SMILESCc1c(C(=O)c2ccc(F)cc2)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20FNO3/c1-13-18(19(24)14-9-11-15(22)12-10-14)16-7-5-6-8-17(16)23(13)20(25)26-21(2,3)4/h5-12H,1-4H3
InChIKeyKMFVJBRMUWTLRN-UHFFFAOYSA-N
MW353.39 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate

tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate (PubChem CID 163211812) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
PubChem CID163211812
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Nametert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
SMILESCc1c(C(=O)c2ccc(F)cc2)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20FNO3/c1-13-18(19(24)14-9-11-15(22)12-10-14)16-7-5-6-8-17(16)23(13)20(25)26-21(2,3)4/h5-12H,1-4H3
InChIKeyKMFVJBRMUWTLRN-UHFFFAOYSA-N
XLogP5.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
carbazol-9-yl-(4-fluorophenyl)methanone
CID 8852543
2-[(dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 176759620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate (CID 163211812) is tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate is Cc1c(C(=O)c2ccc(F)cc2)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate?
The InChIKey is KMFVJBRMUWTLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-13-18(19(24)14-9-11-15(22)12-10-14)16-7-5-6-8-17(16)23(13)20(25)26-21(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate?
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate is sourced from PubChem (CID 163211812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).