methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate

C10H15NO3 — CID 124636672

IUPACmethyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-3-2-4-8(12)9(7)11/h7,9H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyHAYZAKFROTUBGS-IONNQARKSA-N
MW197.23 g/mol
LogP1.20
Rot. Bonds

About methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate

methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 124636672) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID124636672
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CCCC(=O)[C@@H]21
InChIInChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-3-2-4-8(12)9(7)11/h7,9H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyHAYZAKFROTUBGS-IONNQARKSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate with MolForge

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Related Compounds

(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
CID 99907734
methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 124706416
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
methyl 1-acetyl-3-oxopiperidine-2-carboxylate
CID 82397953
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058
(4aR)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
CID 70450462
(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
CID 70449555
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
2-cyclohexyl-1-methylpyrrolidin-3-one
CID 83828404
methyl 2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 175911487

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate (CID 124636672) is methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate is COC(=O)N1CC[C@@H]2CCCC(=O)[C@@H]21.
What is the InChIKey of methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is HAYZAKFROTUBGS-IONNQARKSA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-3-2-4-8(12)9(7)11/h7,9H,2-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate?
methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 124636672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).