ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate

C11H13NO2 — CID 134915718

IUPACethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1C=C[C@H]2C=CC=C[C@H]21
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-10H,2H2,1H3/t9-,10-/m1/s1
InChIKeyUMSDCERLYCZRSI-NXEZZACHSA-N
MW191.23 g/mol
LogP2.08
Rot. Bonds1

About ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate

ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate (PubChem CID 134915718) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate
PubChem CID134915718
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate
SMILESCCOC(=O)N1C=C[C@H]2C=CC=C[C@H]21
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-10H,2H2,1H3/t9-,10-/m1/s1
InChIKeyUMSDCERLYCZRSI-NXEZZACHSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1(2h)-Pyridinecarboxylic acid,2-(2-propenyl)-,methyl ester
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methyl 2-ethylpyridine-1(2H)-carboxylate
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methyl 5-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
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ethenyl 2-methyl-2H-pyridine-1-carboxylate
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ethyl 6-tert-butyl-2-ethyl-2H-pyridine-1-carboxylate
CID 135075389
ethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 354976
prop-2-enyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382554
ethyl 2-methyl-2H-pyridine-1-carboxylate
CID 12955680
ethyl 2-ethyl-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate?
The IUPAC name of ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate (CID 134915718) is ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate.
What is the SMILES notation for ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate?
The canonical SMILES for ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate is CCOC(=O)N1C=C[C@H]2C=CC=C[C@H]21.
What is the InChIKey of ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate?
The InChIKey is UMSDCERLYCZRSI-NXEZZACHSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-10H,2H2,1H3/t9-,10-/m1/s1.
What are the key properties of ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate?
ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate is sourced from PubChem (CID 134915718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).