ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H31N3O3 — CID 71719475

IUPACethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
InChIInChI=1S/C23H31N3O3/c1-2-29-23(28)25-18-7-8-19(25)12-16(11-18)14-24-10-9-20(15-24)26-21-6-4-3-5-17(21)13-22(26)27/h3-6,16,18-20H,2,7-15H2,1H3/t16?,18-,19+,20-/m0/s1
InChIKeyPNUNTGVSYVVWCT-QZNYNHHHSA-N
MW397.52 g/mol
LogP3.05
Rot. Bonds4

About ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71719475) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71719475
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
InChIInChI=1S/C23H31N3O3/c1-2-29-23(28)25-18-7-8-19(25)12-16(11-18)14-24-10-9-20(15-24)26-21-6-4-3-5-17(21)13-22(26)27/h3-6,16,18-20H,2,7-15H2,1H3/t16?,18-,19+,20-/m0/s1
InChIKeyPNUNTGVSYVVWCT-QZNYNHHHSA-N
XLogP3.05
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71719475) is ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PNUNTGVSYVVWCT-QZNYNHHHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-2-29-23(28)25-18-7-8-19(25)12-16(11-18)14-24-10-9-20(15-24)26-21-6-4-3-5-17(21)13-22(26)27/h3-6,16,18-20H,2,7-15H2,1H3/t16?,18-,19+,20-/m0/s1.
What are the key properties of ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71719475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).