ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate

C13H17NO3 — CID 51579700

IUPACethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)[C@H]2C=CC(O)=C[C@H]12
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,10-11,15H,4H2,1-3H3/t10-,11-/m0/s1
InChIKeyXKBZKGPALMHNSQ-QWRGUYRKSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds2

About ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate

ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate (PubChem CID 51579700) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate
PubChem CID51579700
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)[C@H]2C=CC(O)=C[C@H]12
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,10-11,15H,4H2,1-3H3/t10-,11-/m0/s1
InChIKeyXKBZKGPALMHNSQ-QWRGUYRKSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 619963
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CID 142832625
ethyl 5-ethyl-1,2,6-trimethyl-4-phenyl-2H-pyridine-3-carboxylate
CID 170528718
CID 135044135
CID 135044135
diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate
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ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 171118014
ethyl 4-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 10262065
ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
5-ethoxycarbonyl-1-(2-ethylsulfanylethyl)-2,4,6-trimethyl-4H-pyridine-3-carboxylic acid
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ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate (CID 51579700) is ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate is CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(O)=C[C@H]12.
What is the InChIKey of ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate?
The InChIKey is XKBZKGPALMHNSQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,10-11,15H,4H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate?
ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-5-hydroxy-1,2-dimethyl-3a,7a-dihydroindole-3-carboxylate is sourced from PubChem (CID 51579700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).