tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C18H22ClFN2O2 — CID 69192306

IUPACtert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCc1c(F)cc(Cl)c2c1c1c(n2C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22ClFN2O2/c1-10-13(20)8-12(19)16-15(10)11-9-22(7-6-14(11)21(16)5)17(23)24-18(2,3)4/h8H,6-7,9H2,1-5H3
InChIKeyWFLBLKASZKOYRS-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.57
Rot. Bonds

About tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 69192306) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID69192306
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCc1c(F)cc(Cl)c2c1c1c(n2C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22ClFN2O2/c1-10-13(20)8-12(19)16-15(10)11-9-22(7-6-14(11)21(16)5)17(23)24-18(2,3)4/h8H,6-7,9H2,1-5H3
InChIKeyWFLBLKASZKOYRS-UHFFFAOYSA-N
XLogP4.57
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate
CID 138984372
6-Chloro-8-fluoro-5,9-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 16064528
Tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate
CID 67535306
tert-butyl 3-(7-chloro-4-fluoro-3-methyl-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536183
3-[7-Chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylic acid
CID 67536218
tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536936
6-Chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192132
9-Fluoro-5,6-dimethyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192421
8-Fluoro-5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69314233
Tert-butyl 4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 90279922
tert-butyl (3R,4R)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 90279927
tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 90279957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 69192306) is tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cc1c(F)cc(Cl)c2c1c1c(n2C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is WFLBLKASZKOYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-10-13(20)8-12(19)16-15(10)11-9-22(7-6-14(11)21(16)5)17(23)24-18(2,3)4/h8H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-8-fluoro-5,9-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).