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

C15H27NO2 — CID 103284237

IUPAC2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCCC(C)COC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C15H27NO2/c1-3-6-11(2)10-18-15(17)14-9-12-7-4-5-8-13(12)16-14/h11-14,16H,3-10H2,1-2H3
InChIKeyCFVXBLVRZDQVGZ-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.89
Rot. Bonds5

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

2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 103284237) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID103284237
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCCC(C)COC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C15H27NO2/c1-3-6-11(2)10-18-15(17)14-9-12-7-4-5-8-13(12)16-14/h11-14,16H,3-10H2,1-2H3
InChIKeyCFVXBLVRZDQVGZ-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 63540162
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112
1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103489100
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
N-octan-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106025873
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171
N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
N-(4-hydroxy-2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 66089268
N-(1-methoxyhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119330337
propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate
CID 119338446

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 103284237) is 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is CCCC(C)COC(=O)C1CC2CCCCC2N1.
What is the InChIKey of 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is CFVXBLVRZDQVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-6-11(2)10-18-15(17)14-9-12-7-4-5-8-13(12)16-14/h11-14,16H,3-10H2,1-2H3.
What are the key properties of 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 103284237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).