1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate

C20H25NO4 — CID 134961891

IUPAC1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
SMILESC/C=C/[C@]12[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccccc1N2C(=O)OCC
InChIInChI=1S/C20H25NO4/c1-6-12-20-15(16(20)17(22)25-19(3,4)5)13-10-8-9-11-14(13)21(20)18(23)24-7-2/h6,8-12,15-16H,7H2,1-5H3/b12-6+/t15-,16+,20-/m1/s1
InChIKeyQAZHPJAMKCJDED-KCQZNHTRSA-N
MW343.42 g/mol
LogP4.03
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate (PubChem CID 134961891) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
PubChem CID134961891
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
SMILESC/C=C/[C@]12[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccccc1N2C(=O)OCC
InChIInChI=1S/C20H25NO4/c1-6-12-20-15(16(20)17(22)25-19(3,4)5)13-10-8-9-11-14(13)21(20)18(23)24-7-2/h6,8-12,15-16H,7H2,1-5H3/b12-6+/t15-,16+,20-/m1/s1
InChIKeyQAZHPJAMKCJDED-KCQZNHTRSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate with MolForge

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Related Compounds

2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-hexanoyl-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
CID 134786427
9-O-tert-butyl 4-O-methyl (2R,4R)-6-fluoro-2-methoxy-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
CID 134952941
diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
CID 134961886
3-O-butyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 132462917
3-O-butyl 1-O-ethyl (1R,3aS,9bS)-3a,5-dimethyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 134786217
3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 134786294
diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 134786322
1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 134786398

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate (CID 134961891) is 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate is C/C=C/[C@]12[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccccc1N2C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The InChIKey is QAZHPJAMKCJDED-KCQZNHTRSA-N. The full InChI is InChI=1S/C20H25NO4/c1-6-12-20-15(16(20)17(22)25-19(3,4)5)13-10-8-9-11-14(13)21(20)18(23)24-7-2/h6,8-12,15-16H,7H2,1-5H3/b12-6+/t15-,16+,20-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (1R,1aR,6bS)-1a-[(E)-prop-1-enyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate is sourced from PubChem (CID 134961891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).