2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate

C21H23ClN4O2 — CID 53389838

IUPAC2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate
SMILESNCCOC(=O)N1CCC(c2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1
InChIInChI=1S/C21H23ClN4O2/c22-16-1-3-17(4-2-16)26-14-19(18-5-9-24-13-20(18)26)15-6-10-25(11-7-15)21(27)28-12-8-23/h1-5,9,13-15H,6-8,10-12,23H2
InChIKeyRLAZHPPTTCCHPL-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.95
Rot. Bonds4

About 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate

2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate (PubChem CID 53389838) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate
PubChem CID53389838
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate
SMILESNCCOC(=O)N1CCC(c2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1
InChIInChI=1S/C21H23ClN4O2/c22-16-1-3-17(4-2-16)26-14-19(18-5-9-24-13-20(18)26)15-6-10-25(11-7-15)21(27)28-12-8-23/h1-5,9,13-15H,6-8,10-12,23H2
InChIKeyRLAZHPPTTCCHPL-UHFFFAOYSA-N
XLogP3.95
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate?
The IUPAC name of 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate (CID 53389838) is 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate is NCCOC(=O)N1CCC(c2cn(-c3ccc(Cl)cc3)c3cnccc23)CC1.
What is the InChIKey of 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate?
The InChIKey is RLAZHPPTTCCHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-16-1-3-17(4-2-16)26-14-19(18-5-9-24-13-20(18)26)15-6-10-25(11-7-15)21(27)28-12-8-23/h1-5,9,13-15H,6-8,10-12,23H2.
What are the key properties of 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate?
2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53389838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).