1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone

C20H27N3O3 — CID 118775120

IUPAC1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3cnc4c(C)cccn34)[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-14-5-4-9-22-15(13-21-19(14)22)11-18(24)23-10-8-20(26-3)7-6-16(25-2)12-17(20)23/h4-5,9,13,16-17H,6-8,10-12H2,1-3H3/t16-,17+,20-/m1/s1
InChIKeyNDSDKBFKQIWGKJ-FUHIMQAGSA-N
MW357.45 g/mol
LogP2.37
Rot. Bonds4

About 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone (PubChem CID 118775120) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
PubChem CID118775120
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3cnc4c(C)cccn34)[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-14-5-4-9-22-15(13-21-19(14)22)11-18(24)23-10-8-20(26-3)7-6-16(25-2)12-17(20)23/h4-5,9,13,16-17H,6-8,10-12H2,1-3H3/t16-,17+,20-/m1/s1
InChIKeyNDSDKBFKQIWGKJ-FUHIMQAGSA-N
XLogP2.37
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone (CID 118775120) is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The canonical SMILES for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3cnc4c(C)cccn34)[C@H]2C1.
What is the InChIKey of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The InChIKey is NDSDKBFKQIWGKJ-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-5-4-9-22-15(13-21-19(14)22)11-18(24)23-10-8-20(26-3)7-6-16(25-2)12-17(20)23/h4-5,9,13,16-17H,6-8,10-12H2,1-3H3/t16-,17+,20-/m1/s1.
What are the key properties of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone has a molecular weight of 357.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone is sourced from PubChem (CID 118775120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).