ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate

C22H23NO2 — CID 100950990

IUPACethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=C(N2CCCC2)c2ccccc2C1c1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-25-22(24)20-19(16-10-4-3-5-11-16)17-12-6-7-13-18(17)21(20)23-14-8-9-15-23/h3-7,10-13,19H,2,8-9,14-15H2,1H3
InChIKeyVGIFKADEMGBBHB-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.20
Rot. Bonds4

About ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate

ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate (PubChem CID 100950990) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate
PubChem CID100950990
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate
SMILESCCOC(=O)C1=C(N2CCCC2)c2ccccc2C1c1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-25-22(24)20-19(16-10-4-3-5-11-16)17-12-6-7-13-18(17)21(20)23-14-8-9-15-23/h3-7,10-13,19H,2,8-9,14-15H2,1H3
InChIKeyVGIFKADEMGBBHB-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate?
The IUPAC name of ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate (CID 100950990) is ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate is CCOC(=O)C1=C(N2CCCC2)c2ccccc2C1c1ccccc1.
What is the InChIKey of ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate?
The InChIKey is VGIFKADEMGBBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-25-22(24)20-19(16-10-4-3-5-11-16)17-12-6-7-13-18(17)21(20)23-14-8-9-15-23/h3-7,10-13,19H,2,8-9,14-15H2,1H3.
What are the key properties of ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate?
ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate is sourced from PubChem (CID 100950990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).