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

C25H26N2O4 — CID 170188196

IUPACethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
SMILESCCOC(=O)C(Cc1cccc(C#N)c1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H26N2O4/c1-2-30-24(28)22(13-16-6-3-7-17(12-16)15-26)31-25(29)27-23-20-10-4-8-18(20)14-19-9-5-11-21(19)23/h3,6-7,12,14,22H,2,4-5,8-11,13H2,1H3,(H,27,29)
InChIKeyXMDNSSDODJKSSK-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.26
Rot. Bonds6

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

ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate (PubChem CID 170188196) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
PubChem CID170188196
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
SMILESCCOC(=O)C(Cc1cccc(C#N)c1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H26N2O4/c1-2-30-24(28)22(13-16-6-3-7-17(12-16)15-26)31-25(29)27-23-20-10-4-8-18(20)14-19-9-5-11-21(19)23/h3,6-7,12,14,22H,2,4-5,8-11,13H2,1H3,(H,27,29)
InChIKeyXMDNSSDODJKSSK-UHFFFAOYSA-N
XLogP4.26
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
CID 86839237
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
CID 142193257
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
2-[1-[(3-cyanophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate?
The IUPAC name of ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate (CID 170188196) is ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate.
What is the SMILES notation for ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate?
The canonical SMILES for ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate is CCOC(=O)C(Cc1cccc(C#N)c1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate?
The InChIKey is XMDNSSDODJKSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-30-24(28)22(13-16-6-3-7-17(12-16)15-26)31-25(29)27-23-20-10-4-8-18(20)14-19-9-5-11-21(19)23/h3,6-7,12,14,22H,2,4-5,8-11,13H2,1H3,(H,27,29).
What are the key properties of ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate?
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate has a molecular weight of 418.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate is sourced from PubChem (CID 170188196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).