tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate

C18H21ClN2O2 — CID 91412816

IUPACtert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2c[nH]c3c(Cl)cccc23)=CCN1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)15-9-11(7-8-20-15)13-10-21-16-12(13)5-4-6-14(16)19/h4-7,10,15,20-21H,8-9H2,1-3H3
InChIKeyAVANAMAMRCORNI-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate

tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate (PubChem CID 91412816) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate
PubChem CID91412816
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2c[nH]c3c(Cl)cccc23)=CCN1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)15-9-11(7-8-20-15)13-10-21-16-12(13)5-4-6-14(16)19/h4-7,10,15,20-21H,8-9H2,1-3H3
InChIKeyAVANAMAMRCORNI-UHFFFAOYSA-N
XLogP3.91
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate (CID 91412816) is tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate is CC(C)(C)OC(=O)C1CC(c2c[nH]c3c(Cl)cccc23)=CCN1.
What is the InChIKey of tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate?
The InChIKey is AVANAMAMRCORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)15-9-11(7-8-20-15)13-10-21-16-12(13)5-4-6-14(16)19/h4-7,10,15,20-21H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate?
tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 91412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).