2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate

C44H50N4O9 — CID 66667592

IUPAC2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OC(CN3CCCC3)C(=O)O)cc2n2ccccc12.CCOC(=O)c1c2ccc(OC(CO)CN3CCCC3)cc2n2ccccc12
InChIInChI=1S/C22H24N2O5.C22H26N2O4/c1-2-28-22(27)20-16-9-8-15(13-18(16)24-12-4-3-7-17(20)24)29-19(21(25)26)14-23-10-5-6-11-23;1-2-27-22(26)21-18-9-8-16(13-20(18)24-12-4-3-7-19(21)24)28-17(15-25)14-23-10-5-6-11-23/h3-4,7-9,12-13,19H,2,5-6,10-11,14H2,1H3,(H,25,26);3-4,7-9,12-13,17,25H,2,5-6,10-11,14-15H2,1H3
InChIKeyXBOMIKONFGEQAW-UHFFFAOYSA-N
MW778.90 g/mol
LogP6.30
Rot. Bonds14

About 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate

2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667592) has the molecular formula C44H50N4O9 and a molecular weight of 778.90 g/mol. Its IUPAC name is 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Name2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
PubChem CID66667592
Molecular FormulaC44H50N4O9
Molecular Weight778.90 g/mol
Exact Mass778.36
IUPAC Name2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OC(CN3CCCC3)C(=O)O)cc2n2ccccc12.CCOC(=O)c1c2ccc(OC(CO)CN3CCCC3)cc2n2ccccc12
InChIInChI=1S/C22H24N2O5.C22H26N2O4/c1-2-28-22(27)20-16-9-8-15(13-18(16)24-12-4-3-7-17(20)24)29-19(21(25)26)14-23-10-5-6-11-23;1-2-27-22(26)21-18-9-8-16(13-20(18)24-12-4-3-7-19(21)24)28-17(15-25)14-23-10-5-6-11-23/h3-4,7-9,12-13,19H,2,5-6,10-11,14H2,1H3,(H,25,26);3-4,7-9,12-13,17,25H,2,5-6,10-11,14-15H2,1H3
InChIKeyXBOMIKONFGEQAW-UHFFFAOYSA-N
XLogP6.30
TPSA143.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate (CID 66667592) is 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2ccc(OC(CN3CCCC3)C(=O)O)cc2n2ccccc12.CCOC(=O)c1c2ccc(OC(CO)CN3CCCC3)cc2n2ccccc12.
What is the InChIKey of 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
The InChIKey is XBOMIKONFGEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5.C22H26N2O4/c1-2-28-22(27)20-16-9-8-15(13-18(16)24-12-4-3-7-17(20)24)29-19(21(25)26)14-23-10-5-6-11-23;1-2-27-22(26)21-18-9-8-16(13-20(18)24-12-4-3-7-19(21)24)28-17(15-25)14-23-10-5-6-11-23/h3-4,7-9,12-13,19H,2,5-6,10-11,14H2,1H3,(H,25,26);3-4,7-9,12-13,17,25H,2,5-6,10-11,14-15H2,1H3.
What are the key properties of 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate has a molecular weight of 778.90 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-ethoxycarbonylpyrido[1,2-a]indol-3-yl)oxy-3-pyrrolidin-1-ylpropanoic acid;ethyl 3-(1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).