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

C10H15NO3 — CID 67174579

IUPACmethyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CCC2C(=O)CCCC21
InChIInChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3
InChIKeyNZYYBAHLELETLF-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.20
Rot. Bonds

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

methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 67174579) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID67174579
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CCC2C(=O)CCCC21
InChIInChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3
InChIKeyNZYYBAHLELETLF-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 67174579) is methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is COC(=O)N1CCC2C(=O)CCCC21.
What is the InChIKey of methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is NZYYBAHLELETLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3.
What are the key properties of methyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
methyl 4-oxo-3,3a,5,6,7,7a-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 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 67174579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).