methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate

C12H15NO3 — CID 53329381

IUPACmethyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate
SMILESCOC(=O)N1C[C@@]2(C)C[C@]23C=CC(=O)C[C@@H]13
InChIInChI=1S/C12H15NO3/c1-11-6-12(11)4-3-8(14)5-9(12)13(7-11)10(15)16-2/h3-4,9H,5-7H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyPAVNPEHJEUDVCJ-JLLWLGSASA-N
MW221.26 g/mol
LogP1.36
Rot. Bonds

About methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate

methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate (PubChem CID 53329381) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate
PubChem CID53329381
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate
SMILESCOC(=O)N1C[C@@]2(C)C[C@]23C=CC(=O)C[C@@H]13
InChIInChI=1S/C12H15NO3/c1-11-6-12(11)4-3-8(14)5-9(12)13(7-11)10(15)16-2/h3-4,9H,5-7H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyPAVNPEHJEUDVCJ-JLLWLGSASA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate with MolForge

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Related Compounds

(1aR,3aS,7aR)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 134957437
(1aS,3aS,7aS)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 134964718
(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione
CID 138968623
(3aR)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969404
(3aS)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969643
(1aR,3aS,7aR)-1a,3-dimethyl-1,2,3a,4-tetrahydrocyclopropa[c]indol-5-one
CID 177626844

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate?
The IUPAC name of methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate (CID 53329381) is methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate.
What is the SMILES notation for methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate?
The canonical SMILES for methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate is COC(=O)N1C[C@@]2(C)C[C@]23C=CC(=O)C[C@@H]13.
What is the InChIKey of methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate?
The InChIKey is PAVNPEHJEUDVCJ-JLLWLGSASA-N. The full InChI is InChI=1S/C12H15NO3/c1-11-6-12(11)4-3-8(14)5-9(12)13(7-11)10(15)16-2/h3-4,9H,5-7H2,1-2H3/t9-,11-,12+/m1/s1.
What are the key properties of methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate?
methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate is sourced from PubChem (CID 53329381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).