tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate

C22H30ClN3O3 — CID 67536150

IUPACtert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)NCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)cc2ccc(Cl)cc21
InChIInChI=1S/C22H30ClN3O3/c1-15(27)24-9-11-26-19(12-16-7-8-18(23)13-20(16)26)17-6-5-10-25(14-17)21(28)29-22(2,3)4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H,24,27)
InChIKeySPMPHXMBPXMBLT-UHFFFAOYSA-N
MW419.95 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate (PubChem CID 67536150) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate
PubChem CID67536150
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)NCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)cc2ccc(Cl)cc21
InChIInChI=1S/C22H30ClN3O3/c1-15(27)24-9-11-26-19(12-16-7-8-18(23)13-20(16)26)17-6-5-10-25(14-17)21(28)29-22(2,3)4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H,24,27)
InChIKeySPMPHXMBPXMBLT-UHFFFAOYSA-N
XLogP4.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate (CID 67536150) is tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate is CC(=O)NCCn1c(C2CCCN(C(=O)OC(C)(C)C)C2)cc2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate?
The InChIKey is SPMPHXMBPXMBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-15(27)24-9-11-26-19(12-16-7-8-18(23)13-20(16)26)17-6-5-10-25(14-17)21(28)29-22(2,3)4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate has a molecular weight of 419.95 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-acetamidoethyl)-6-chloroindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67536150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).