tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C17H17BrClF3N2O2 — CID 151124331

IUPACtert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c3c(Br)cc(Cl)c(F)c3n2C(F)F)C1
InChIInChI=1S/C17H17BrClF3N2O2/c1-17(2,3)26-16(25)23-5-4-11-8(7-23)12-9(18)6-10(19)13(20)14(12)24(11)15(21)22/h6,15H,4-5,7H2,1-3H3
InChIKeyMSWCIEIYLKTIEN-UHFFFAOYSA-N
MW453.69 g/mol
LogP5.88
Rot. Bonds1

About tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 151124331) has the molecular formula C17H17BrClF3N2O2 and a molecular weight of 453.69 g/mol. Its IUPAC name is tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID151124331
Molecular FormulaC17H17BrClF3N2O2
Molecular Weight453.69 g/mol
Exact Mass452.01
IUPAC Nametert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c3c(Br)cc(Cl)c(F)c3n2C(F)F)C1
InChIInChI=1S/C17H17BrClF3N2O2/c1-17(2,3)26-16(25)23-5-4-11-8(7-23)12-9(18)6-10(19)13(20)14(12)24(11)15(21)22/h6,15H,4-5,7H2,1-3H3
InChIKeyMSWCIEIYLKTIEN-UHFFFAOYSA-N
XLogP5.88
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

tert-Butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate
CID 86635686
9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 139387849
9-Bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 139387851
Tert-butyl 9-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 156391975
[2-(9-Bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate
CID 156391980
[2-[9-bromo-7-chloro-6-fluoro-5-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
CID 156686597
Tert-butyl 4-(4-bromo-2-methylindol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 176562872
[2-(9-bromo-7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl] acetate
CID 176755364
tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 9-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 161964754
tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 170426981
ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
CID 176755361
Tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 176755365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 151124331) is tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c3c(Br)cc(Cl)c(F)c3n2C(F)F)C1.
What is the InChIKey of tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is MSWCIEIYLKTIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF3N2O2/c1-17(2,3)26-16(25)23-5-4-11-8(7-23)12-9(18)6-10(19)13(20)14(12)24(11)15(21)22/h6,15H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 453.69 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 151124331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).