tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate

C16H17BrFNO4 — CID 14551693

IUPACtert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)C(F)Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H17BrFNO4/c1-16(2,3)23-15(21)19-8-11(13(20)14(17)18)10-7-9(22-4)5-6-12(10)19/h5-8,14H,1-4H3
InChIKeyTWLASSQOCQMOTC-UHFFFAOYSA-N
MW386.22 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate

tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate (PubChem CID 14551693) has the molecular formula C16H17BrFNO4 and a molecular weight of 386.22 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
PubChem CID14551693
Molecular FormulaC16H17BrFNO4
Molecular Weight386.22 g/mol
Exact Mass385.03
IUPAC Nametert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)C(F)Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H17BrFNO4/c1-16(2,3)23-15(21)19-8-11(13(20)14(17)18)10-7-9(22-4)5-6-12(10)19/h5-8,14H,1-4H3
InChIKeyTWLASSQOCQMOTC-UHFFFAOYSA-N
XLogP4.31
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-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 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
CID 67513901
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
CID 101073586
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
CID 167467608
CID 167467608
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
CID 102142630
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate (CID 14551693) is tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate is COc1ccc2c(c1)c(C(=O)C(F)Br)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate?
The InChIKey is TWLASSQOCQMOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO4/c1-16(2,3)23-15(21)19-8-11(13(20)14(17)18)10-7-9(22-4)5-6-12(10)19/h5-8,14H,1-4H3.
What are the key properties of tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate?
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate has a molecular weight of 386.22 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 14551693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).