benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate

C22H22N2O4 — CID 46889303

IUPACbenzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c25-14-18-10-6-12-23(18)21(26)20-13-17-9-4-5-11-19(17)24(20)22(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11,14,18,20H,6,10,12-13,15H2/t18-,20+/m0/s1
InChIKeyXRXFKEILBVBZIC-AZUAARDMSA-N
MW378.43 g/mol
LogP2.94
Rot. Bonds4

About benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate

benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 46889303) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate
PubChem CID46889303
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c25-14-18-10-6-12-23(18)21(26)20-13-17-9-4-5-11-19(17)24(20)22(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11,14,18,20H,6,10,12-13,15H2/t18-,20+/m0/s1
InChIKeyXRXFKEILBVBZIC-AZUAARDMSA-N
XLogP2.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate (CID 46889303) is benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate is O=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is XRXFKEILBVBZIC-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-14-18-10-6-12-23(18)21(26)20-13-17-9-4-5-11-19(17)24(20)22(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11,14,18,20H,6,10,12-13,15H2/t18-,20+/m0/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate?
benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 46889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).