tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate

C19H18FNO2 — CID 154706702

IUPACtert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(F)c2)cc2ccccc21
InChIInChI=1S/C19H18FNO2/c1-19(2,3)23-18(22)21-16-10-5-4-7-14(16)12-17(21)13-8-6-9-15(20)11-13/h4-12H,1-3H3
InChIKeyJFEDGWRWFLBVQF-UHFFFAOYSA-N
MW311.36 g/mol
LogP5.23
Rot. Bonds1

About tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate

tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate (PubChem CID 154706702) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
PubChem CID154706702
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(F)c2)cc2ccccc21
InChIInChI=1S/C19H18FNO2/c1-19(2,3)23-18(22)21-16-10-5-4-7-14(16)12-17(21)13-8-6-9-15(20)11-13/h4-12H,1-3H3
InChIKeyJFEDGWRWFLBVQF-UHFFFAOYSA-N
XLogP5.23
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
CID 177047458
tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
CID 159808145
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
CID 25190870
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate (CID 154706702) is tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc(F)c2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate?
The InChIKey is JFEDGWRWFLBVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-19(2,3)23-18(22)21-16-10-5-4-7-14(16)12-17(21)13-8-6-9-15(20)11-13/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate?
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate is sourced from PubChem (CID 154706702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).