(3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C21H29N3O2 — CID 118778249

IUPAC(3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1ccccc1-n1nc(C)cc1C)CC2
InChIInChI=1S/C21H29N3O2/c1-15-12-16(2)24(22-15)19-7-5-4-6-17(19)14-23-11-10-21(26-3)9-8-18(25)13-20(21)23/h4-7,12,18,20,25H,8-11,13-14H2,1-3H3/t18-,20+,21-/m1/s1
InChIKeyADYBVTHZSLWDTK-HLAWJBBLSA-N
MW355.48 g/mol
LogP2.99
Rot. Bonds4

About (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118778249) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118778249
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1ccccc1-n1nc(C)cc1C)CC2
InChIInChI=1S/C21H29N3O2/c1-15-12-16(2)24(22-15)19-7-5-4-6-17(19)14-23-11-10-21(26-3)9-8-18(25)13-20(21)23/h4-7,12,18,20,25H,8-11,13-14H2,1-3H3/t18-,20+,21-/m1/s1
InChIKeyADYBVTHZSLWDTK-HLAWJBBLSA-N
XLogP2.99
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118778249) is (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1ccccc1-n1nc(C)cc1C)CC2.
What is the InChIKey of (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is ADYBVTHZSLWDTK-HLAWJBBLSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-12-16(2)24(22-15)19-7-5-4-6-17(19)14-23-11-10-21(26-3)9-8-18(25)13-20(21)23/h4-7,12,18,20,25H,8-11,13-14H2,1-3H3/t18-,20+,21-/m1/s1.
What are the key properties of (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 355.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-1-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118778249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).