(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one

C18H22N2O — CID 102054361

IUPAC(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
SMILESCC[C@@H]1CC(=O)N2CCc3c([nH]c4c(C)cccc34)[C@@]12C
InChIInChI=1S/C18H22N2O/c1-4-12-10-15(21)20-9-8-14-13-7-5-6-11(2)16(13)19-17(14)18(12,20)3/h5-7,12,19H,4,8-10H2,1-3H3/t12-,18-/m1/s1
InChIKeyWHKSNJOTOWYQKM-KZULUSFZSA-N
MW282.39 g/mol
LogP3.51
Rot. Bonds1

About (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one

(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one (PubChem CID 102054361) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one.

Molecular Properties

Compound Name(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
PubChem CID102054361
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
SMILESCC[C@@H]1CC(=O)N2CCc3c([nH]c4c(C)cccc34)[C@@]12C
InChIInChI=1S/C18H22N2O/c1-4-12-10-15(21)20-9-8-14-13-7-5-6-11(2)16(13)19-17(14)18(12,20)3/h5-7,12,19H,4,8-10H2,1-3H3/t12-,18-/m1/s1
InChIKeyWHKSNJOTOWYQKM-KZULUSFZSA-N
XLogP3.51
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The IUPAC name of (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one (CID 102054361) is (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one.
What is the SMILES notation for (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The canonical SMILES for (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one is CC[C@@H]1CC(=O)N2CCc3c([nH]c4c(C)cccc34)[C@@]12C.
What is the InChIKey of (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The InChIKey is WHKSNJOTOWYQKM-KZULUSFZSA-N. The full InChI is InChI=1S/C18H22N2O/c1-4-12-10-15(21)20-9-8-14-13-7-5-6-11(2)16(13)19-17(14)18(12,20)3/h5-7,12,19H,4,8-10H2,1-3H3/t12-,18-/m1/s1.
What are the key properties of (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one has a molecular weight of 282.39 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one is sourced from PubChem (CID 102054361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).