propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate

C16H28N2O3 — CID 119338446

IUPACpropan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)CNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H28N2O3/c1-10(2)21-16(20)11(3)9-17-15(19)14-8-12-6-4-5-7-13(12)18-14/h10-14,18H,4-9H2,1-3H3,(H,17,19)
InChIKeyHROVFDKIQYJBPY-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.61
Rot. Bonds5

About propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate

propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate (PubChem CID 119338446) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate
PubChem CID119338446
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namepropan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)CNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H28N2O3/c1-10(2)21-16(20)11(3)9-17-15(19)14-8-12-6-4-5-7-13(12)18-14/h10-14,18H,4-9H2,1-3H3,(H,17,19)
InChIKeyHROVFDKIQYJBPY-UHFFFAOYSA-N
XLogP1.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate?
The IUPAC name of propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate (CID 119338446) is propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate?
The canonical SMILES for propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate is CC(C)OC(=O)C(C)CNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate?
The InChIKey is HROVFDKIQYJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-10(2)21-16(20)11(3)9-17-15(19)14-8-12-6-4-5-7-13(12)18-14/h10-14,18H,4-9H2,1-3H3,(H,17,19).
What are the key properties of propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate?
propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate has a molecular weight of 296.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-methylpropanoate is sourced from PubChem (CID 119338446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).