1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

C20H27N3O3 — CID 118772404

IUPAC1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)CCn1c(C)nc3ccccc31)CC2
InChIInChI=1S/C20H27N3O3/c1-14-21-16-5-3-4-6-17(16)22(14)11-8-19(25)23-12-10-20(26-2)9-7-15(24)13-18(20)23/h3-6,15,18,24H,7-13H2,1-2H3/t15-,18-,20+/m0/s1
InChIKeyZSDMSWDOUKNRCC-ZAAXVRCTSA-N
MW357.45 g/mol
LogP2.27
Rot. Bonds4

About 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (PubChem CID 118772404) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
PubChem CID118772404
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)CCn1c(C)nc3ccccc31)CC2
InChIInChI=1S/C20H27N3O3/c1-14-21-16-5-3-4-6-17(16)22(14)11-8-19(25)23-12-10-20(26-2)9-7-15(24)13-18(20)23/h3-6,15,18,24H,7-13H2,1-2H3/t15-,18-,20+/m0/s1
InChIKeyZSDMSWDOUKNRCC-ZAAXVRCTSA-N
XLogP2.27
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 118761837
3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one
CID 119063557
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118764868
3-(2-methylbenzimidazol-1-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 70770316
3-(2-methylbenzimidazol-1-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99947323
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-chloro-1-methylindol-2-yl)methanone
CID 119068074
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 118791548
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 118766568
1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 56907377
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-quinolin-8-ylmethanone
CID 118795912
1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 134712444
(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119065530

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (CID 118772404) is 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)CCn1c(C)nc3ccccc31)CC2.
What is the InChIKey of 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The InChIKey is ZSDMSWDOUKNRCC-ZAAXVRCTSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-21-16-5-3-4-6-17(16)22(14)11-8-19(25)23-12-10-20(26-2)9-7-15(24)13-18(20)23/h3-6,15,18,24H,7-13H2,1-2H3/t15-,18-,20+/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 118772404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).