tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H20ClFN2O2 — CID 150776815

IUPACtert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1
InChIInChI=1S/C18H20ClFN2O2/c1-18(2,3)24-17(23)22-6-4-11(5-7-22)13-10-21-16-9-15(20)14(19)8-12(13)16/h4,8-10,21H,5-7H2,1-3H3
InChIKeyKBAQWXNTBPRHOZ-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.98
Rot. Bonds1

About tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 150776815) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID150776815
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Nametert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1
InChIInChI=1S/C18H20ClFN2O2/c1-18(2,3)24-17(23)22-6-4-11(5-7-22)13-10-21-16-9-15(20)14(19)8-12(13)16/h4,8-10,21H,5-7H2,1-3H3
InChIKeyKBAQWXNTBPRHOZ-UHFFFAOYSA-N
XLogP4.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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1-(5-Chloro-1H-indol-3-yl)propan-2-amine--hydrogen chloride (1/1)
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 150776815) is tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KBAQWXNTBPRHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-18(2,3)24-17(23)22-6-4-11(5-7-22)13-10-21-16-9-15(20)14(19)8-12(13)16/h4,8-10,21H,5-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 350.82 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 150776815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).