ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate

C23H26N2O4 — CID 137472972

IUPACethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(Cc1cccnc1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-2-28-22(26)20(12-15-6-5-11-24-14-15)29-23(27)25-21-18-9-3-7-16(18)13-17-8-4-10-19(17)21/h5-6,11,13-14,20H,2-4,7-10,12H2,1H3,(H,25,27)
InChIKeyZSONSPQFMJKUAB-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.78
Rot. Bonds6

About ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate (PubChem CID 137472972) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
PubChem CID137472972
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(Cc1cccnc1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-2-28-22(26)20(12-15-6-5-11-24-14-15)29-23(27)25-21-18-9-3-7-16(18)13-17-8-4-10-19(17)21/h5-6,11,13-14,20H,2-4,7-10,12H2,1H3,(H,25,27)
InChIKeyZSONSPQFMJKUAB-UHFFFAOYSA-N
XLogP3.78
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
CID 137472977
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
ethyl 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridinyl]propanoate
CID 175028868
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
CID 175979842
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 137402534
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole
CID 159208158
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 175030196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate (CID 137472972) is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate is CCOC(=O)C(Cc1cccnc1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate?
The InChIKey is ZSONSPQFMJKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-28-22(26)20(12-15-6-5-11-24-14-15)29-23(27)25-21-18-9-3-7-16(18)13-17-8-4-10-19(17)21/h5-6,11,13-14,20H,2-4,7-10,12H2,1H3,(H,25,27).
What are the key properties of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate?
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate has a molecular weight of 394.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 137472972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).