ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate

C21H26N2O4 — CID 100856227

IUPACethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)oc2ccccc12
InChIInChI=1S/C21H26N2O4/c1-2-26-21(25)19-14-8-4-6-10-17(14)27-18(19)12-23-15-9-5-3-7-13(15)11-16(23)20(22)24/h4,6,8,10,13,15-16H,2-3,5,7,9,11-12H2,1H3,(H2,22,24)/t13-,15-,16-/m0/s1
InChIKeyGHTGJDYZAAJRLB-BPUTZDHNSA-N
MW370.45 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate

ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate (PubChem CID 100856227) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate
PubChem CID100856227
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)oc2ccccc12
InChIInChI=1S/C21H26N2O4/c1-2-26-21(25)19-14-8-4-6-10-17(14)27-18(19)12-23-15-9-5-3-7-13(15)11-16(23)20(22)24/h4,6,8,10,13,15-16H,2-3,5,7,9,11-12H2,1H3,(H2,22,24)/t13-,15-,16-/m0/s1
InChIKeyGHTGJDYZAAJRLB-BPUTZDHNSA-N
XLogP3.23
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 100903672
ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 95052340
ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49230182
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
ethyl 2-[(3-acetamidopiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 51100491
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041216
ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49229636
(2S,3aR,7aR)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124737460
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
(2S,3aR,7aS)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124820080
ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
CID 154715605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate (CID 100856227) is ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2[C@H](C(N)=O)C[C@@H]3CCCC[C@@H]32)oc2ccccc12.
What is the InChIKey of ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate?
The InChIKey is GHTGJDYZAAJRLB-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-26-21(25)19-14-8-4-6-10-17(14)27-18(19)12-23-15-9-5-3-7-13(15)11-16(23)20(22)24/h4,6,8,10,13,15-16H,2-3,5,7,9,11-12H2,1H3,(H2,22,24)/t13-,15-,16-/m0/s1.
What are the key properties of ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate?
ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 100856227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).