methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate

C18H21N3O4 — CID 169489624

IUPACmethyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2C(=O)C1CCC2NC(=O)NC2C1
InChIInChI=1S/C18H21N3O4/c1-25-17(23)12-3-2-4-15-11(12)7-8-21(15)16(22)10-5-6-13-14(9-10)20-18(24)19-13/h2-4,10,13-14H,5-9H2,1H3,(H2,19,20,24)
InChIKeyHSVFJXYQOPKOEN-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.21
Rot. Bonds2

About methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate

methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate (PubChem CID 169489624) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate
PubChem CID169489624
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CCN2C(=O)C1CCC2NC(=O)NC2C1
InChIInChI=1S/C18H21N3O4/c1-25-17(23)12-3-2-4-15-11(12)7-8-21(15)16(22)10-5-6-13-14(9-10)20-18(24)19-13/h2-4,10,13-14H,5-9H2,1H3,(H2,19,20,24)
InChIKeyHSVFJXYQOPKOEN-UHFFFAOYSA-N
XLogP1.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate (CID 169489624) is methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate is COC(=O)c1cccc2c1CCN2C(=O)C1CCC2NC(=O)NC2C1.
What is the InChIKey of methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate?
The InChIKey is HSVFJXYQOPKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-25-17(23)12-3-2-4-15-11(12)7-8-21(15)16(22)10-5-6-13-14(9-10)20-18(24)19-13/h2-4,10,13-14H,5-9H2,1H3,(H2,19,20,24).
What are the key properties of methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate?
methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carbonyl)-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 169489624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).