tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate

C14H15ClFNO3 — CID 118084237

IUPACtert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H15ClFNO3/c1-14(2,3)20-13(19)17-6-8(7-18)9-4-10(15)11(16)5-12(9)17/h4-6,18H,7H2,1-3H3
InChIKeyWZZJRBZAPFIVMN-UHFFFAOYSA-N
MW299.73 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate

tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate (PubChem CID 118084237) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
PubChem CID118084237
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Nametert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CO)c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H15ClFNO3/c1-14(2,3)20-13(19)17-6-8(7-18)9-4-10(15)11(16)5-12(9)17/h4-6,18H,7H2,1-3H3
InChIKeyWZZJRBZAPFIVMN-UHFFFAOYSA-N
XLogP3.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate
CID 101415760
tert-butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)indole-1-carboxylate
CID 46785701
tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane
CID 143274790
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 6-bromo-4-(hydroxymethyl)indole-1-carboxylate
CID 169261897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate (CID 118084237) is tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CO)c2cc(Cl)c(F)cc21.
What is the InChIKey of tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate?
The InChIKey is WZZJRBZAPFIVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-14(2,3)20-13(19)17-6-8(7-18)9-4-10(15)11(16)5-12(9)17/h4-6,18H,7H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate?
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate has a molecular weight of 299.73 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate is sourced from PubChem (CID 118084237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).