tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate

C20H20FNO3 — CID 46785701

IUPACtert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(F)c2)c2c(CO)cccc21
InChIInChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-11-16(13-6-4-8-15(21)10-13)18-14(12-23)7-5-9-17(18)22/h4-11,23H,12H2,1-3H3
InChIKeyULRHHWGIRSBPFJ-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate

tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate (PubChem CID 46785701) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
PubChem CID46785701
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(F)c2)c2c(CO)cccc21
InChIInChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-11-16(13-6-4-8-15(21)10-13)18-14(12-23)7-5-9-17(18)22/h4-11,23H,12H2,1-3H3
InChIKeyULRHHWGIRSBPFJ-UHFFFAOYSA-N
XLogP4.72
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
CID 53275141
tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
CID 53275176
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 4-chloro-3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]indole-1-carboxylate
CID 167772312
tert-butyl 4-formyl-3-(4-methoxyphenyl)indole-1-carboxylate
CID 46784525
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate (CID 46785701) is tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cccc(F)c2)c2c(CO)cccc21.
What is the InChIKey of tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate?
The InChIKey is ULRHHWGIRSBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-11-16(13-6-4-8-15(21)10-13)18-14(12-23)7-5-9-17(18)22/h4-11,23H,12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate?
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate is sourced from PubChem (CID 46785701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).