tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate

C20H19ClF2N2O2 — CID 146342974

IUPACtert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2C(F)F)c(Cl)c2ccc(N)cc21
InChIInChI=1S/C20H19ClF2N2O2/c1-20(2,3)27-19(26)25-15-10-11(24)8-9-14(15)16(21)17(25)12-6-4-5-7-13(12)18(22)23/h4-10,18H,24H2,1-3H3
InChIKeyOGIZLVWHXXZIRH-UHFFFAOYSA-N
MW392.83 g/mol
LogP6.26
Rot. Bonds2

About tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate

tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate (PubChem CID 146342974) has the molecular formula C20H19ClF2N2O2 and a molecular weight of 392.83 g/mol. Its IUPAC name is tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate
PubChem CID146342974
Molecular FormulaC20H19ClF2N2O2
Molecular Weight392.83 g/mol
Exact Mass392.11
IUPAC Nametert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2C(F)F)c(Cl)c2ccc(N)cc21
InChIInChI=1S/C20H19ClF2N2O2/c1-20(2,3)27-19(26)25-15-10-11(24)8-9-14(15)16(21)17(25)12-6-4-5-7-13(12)18(22)23/h4-10,18H,24H2,1-3H3
InChIKeyOGIZLVWHXXZIRH-UHFFFAOYSA-N
XLogP6.26
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.83
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]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 3-{[(tert-butoxy)carbonyl]amino}-2-chloro-1H-indole-1-carboxylate
CID 155978298
Tert-butyl 2-(2-methylphenyl)indole-1-carboxylate
CID 12130892
tert-Butyl 2-(4-chlorophenyl)-1H-indole-1-carboxylate
CID 85740985
N-[3-chloro-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2-methylindol-6-yl]acetamide
CID 17789319
Tert-butyl 4-methyl-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
CID 57432052
tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate
CID 58512318
tert-Butyl {1-[3-chloro-1-(3-fluorophenyl)-1H-indol-2-yl]ethyl}carbamate
CID 58565370
tert-butyl 1-(4-chlorobenzyl)-6-fluoro-1H-indol-4-ylcarbamate
CID 70564826
tert-butyl 2-(3-((tert-butoxycarbonyl)amino)-6-chloropyridin-2-yl)-5-fluoro-1H-indole-1-carboxylate
CID 90333457
Tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate
CID 118086174
Tert-butyl 2-(chloromethyl)-4-(trifluoromethyl)indole-1-carboxylate
CID 129269211
Tert-butyl 2-[2-(difluoromethyl)phenyl]-6-nitroindole-1-carboxylate
CID 135313159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate (CID 146342974) is tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2C(F)F)c(Cl)c2ccc(N)cc21.
What is the InChIKey of tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate?
The InChIKey is OGIZLVWHXXZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O2/c1-20(2,3)27-19(26)25-15-10-11(24)8-9-14(15)16(21)17(25)12-6-4-5-7-13(12)18(22)23/h4-10,18H,24H2,1-3H3.
What are the key properties of tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate?
tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate has a molecular weight of 392.83 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-3-chloro-2-[2-(difluoromethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 146342974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).