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

C18H21ClN2O2 — CID 12072032

IUPACtert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyRWVKPDQITONYRV-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.85
Rot. Bonds1

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

tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 12072032) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID12072032
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyRWVKPDQITONYRV-UHFFFAOYSA-N
XLogP4.85
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methylphenyl)ethanone
CID 113086953
[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-chlorophenyl)methanone
CID 84558810
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 84559915
(5-bromofuran-2-yl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84559004
(3-bromophenyl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84558955
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 84560865
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84558615
1-[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113087076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 12072032) is tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RWVKPDQITONYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 4.85, 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-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 12072032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).