(3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide

C17H18BrN3O2 — CID 72696968

IUPAC(3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide
SMILESCCNC(=O)C1=CC2CCCN2[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C17H18BrN3O2/c1-2-19-15(22)13-9-11-4-3-7-21(11)17(13)12-8-10(18)5-6-14(12)20-16(17)23/h5-6,8-9,11H,2-4,7H2,1H3,(H,19,22)(H,20,23)/t11?,17-/m0/s1
InChIKeyKIVOXVVTDNPHQO-KLLZUTDZSA-N
MW376.25 g/mol
LogP2.14
Rot. Bonds2

About (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide

(3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide (PubChem CID 72696968) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide.

Molecular Properties

Compound Name(3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide
PubChem CID72696968
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name(3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide
SMILESCCNC(=O)C1=CC2CCCN2[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C17H18BrN3O2/c1-2-19-15(22)13-9-11-4-3-7-21(11)17(13)12-8-10(18)5-6-14(12)20-16(17)23/h5-6,8-9,11H,2-4,7H2,1H3,(H,19,22)(H,20,23)/t11?,17-/m0/s1
InChIKeyKIVOXVVTDNPHQO-KLLZUTDZSA-N
XLogP2.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide?
The IUPAC name of (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide (CID 72696968) is (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide.
What is the SMILES notation for (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide?
The canonical SMILES for (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide is CCNC(=O)C1=CC2CCCN2[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide?
The InChIKey is KIVOXVVTDNPHQO-KLLZUTDZSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-2-19-15(22)13-9-11-4-3-7-21(11)17(13)12-8-10(18)5-6-14(12)20-16(17)23/h5-6,8-9,11H,2-4,7H2,1H3,(H,19,22)(H,20,23)/t11?,17-/m0/s1.
What are the key properties of (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide?
(3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide has a molecular weight of 376.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-N-ethyl-2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxamide is sourced from PubChem (CID 72696968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).