[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone

C17H24N2O3 — CID 119069520

IUPAC[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ncccc3C)[C@H]2C1
InChIInChI=1S/C17H24N2O3/c1-12-5-4-9-18-15(12)16(20)19-10-8-17(22-3)7-6-13(21-2)11-14(17)19/h4-5,9,13-14H,6-8,10-11H2,1-3H3/t13-,14-,17+/m0/s1
InChIKeyMLTMDLIXGIBXLT-GRDNDAEWSA-N
MW304.39 g/mol
LogP2.19
Rot. Bonds3

About [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone

[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 119069520) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID119069520
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ncccc3C)[C@H]2C1
InChIInChI=1S/C17H24N2O3/c1-12-5-4-9-18-15(12)16(20)19-10-8-17(22-3)7-6-13(21-2)11-14(17)19/h4-5,9,13-14H,6-8,10-11H2,1-3H3/t13-,14-,17+/m0/s1
InChIKeyMLTMDLIXGIBXLT-GRDNDAEWSA-N
XLogP2.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 119069520) is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone is CO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3ncccc3C)[C@H]2C1.
What is the InChIKey of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is MLTMDLIXGIBXLT-GRDNDAEWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-5-4-9-18-15(12)16(20)19-10-8-17(22-3)7-6-13(21-2)11-14(17)19/h4-5,9,13-14H,6-8,10-11H2,1-3H3/t13-,14-,17+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone?
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 304.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 119069520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).