1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C14H25NO3 — CID 103489100

IUPAC1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCOCC(C)OC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H25NO3/c1-3-17-9-10(2)18-14(16)13-8-11-6-4-5-7-12(11)15-13/h10-13,15H,3-9H2,1-2H3
InChIKeyPQVKRXOVWBQYKQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.88
Rot. Bonds5

About 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 103489100) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID103489100
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCOCC(C)OC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H25NO3/c1-3-17-9-10(2)18-14(16)13-8-11-6-4-5-7-12(11)15-13/h10-13,15H,3-9H2,1-2H3
InChIKeyPQVKRXOVWBQYKQ-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103284237
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
1-ethoxypropan-2-yl 2-(cyclopentylamino)acetate
CID 103489239
octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 63540162
propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate
CID 119338446
N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 103489100) is 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is CCOCC(C)OC(=O)C1CC2CCCCC2N1.
What is the InChIKey of 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is PQVKRXOVWBQYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-17-9-10(2)18-14(16)13-8-11-6-4-5-7-12(11)15-13/h10-13,15H,3-9H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 103489100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).