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

C20H27N3O3 — CID 118774997

IUPAC1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3ccc4nc(C)[nH]c4c3)[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-13-21-16-5-4-14(10-17(16)22-13)11-19(24)23-9-8-20(26-3)7-6-15(25-2)12-18(20)23/h4-5,10,15,18H,6-9,11-12H2,1-3H3,(H,21,22)/t15-,18+,20-/m1/s1
InChIKeyVXAJZQDOYPKLSO-MOXGXCLJSA-N
MW357.45 g/mol
LogP2.60
Rot. Bonds4

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

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone (PubChem CID 118774997) 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-(2-methyl-3H-benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
PubChem CID118774997
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-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3ccc4nc(C)[nH]c4c3)[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-13-21-16-5-4-14(10-17(16)22-13)11-19(24)23-9-8-20(26-3)7-6-15(25-2)12-18(20)23/h4-5,10,15,18H,6-9,11-12H2,1-3H3,(H,21,22)/t15-,18+,20-/m1/s1
InChIKeyVXAJZQDOYPKLSO-MOXGXCLJSA-N
XLogP2.60
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 119068523
1-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 119073545
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
CID 119065679
1-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
CID 119073607
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 119067491
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
CID 118780460
2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
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
1-[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 119072405
1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 56744296
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
CID 156607803

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-(2-methyl-3H-benzimidazol-5-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-(2-methyl-3H-benzimidazol-5-yl)ethanone (CID 118774997) is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-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-(2-methyl-3H-benzimidazol-5-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-(2-methyl-3H-benzimidazol-5-yl)ethanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3ccc4nc(C)[nH]c4c3)[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-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The InChIKey is VXAJZQDOYPKLSO-MOXGXCLJSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-21-16-5-4-14(10-17(16)22-13)11-19(24)23-9-8-20(26-3)7-6-15(25-2)12-18(20)23/h4-5,10,15,18H,6-9,11-12H2,1-3H3,(H,21,22)/t15-,18+,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-(2-methyl-3H-benzimidazol-5-yl)ethanone?
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone has a molecular weight of 357.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-methyl-3H-benzimidazol-5-yl)ethanone is sourced from PubChem (CID 118774997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).