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

C19H25N3O3 — CID 118761837

IUPAC1-[(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
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)CCn1cnc3ccccc31)CC2
InChIInChI=1S/C19H25N3O3/c1-25-19-8-6-14(23)12-17(19)22(11-9-19)18(24)7-10-21-13-20-15-4-2-3-5-16(15)21/h2-5,13-14,17,23H,6-12H2,1H3/t14-,17-,19+/m0/s1
InChIKeyHLFAXSOQCIPDGA-UCLAIMLFSA-N
MW343.43 g/mol
LogP1.96
Rot. Bonds4

About 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

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 (PubChem CID 118761837) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 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-(benzimidazol-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-(benzimidazol-1-yl)propan-1-one
PubChem CID118761837
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[(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
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)CCn1cnc3ccccc31)CC2
InChIInChI=1S/C19H25N3O3/c1-25-19-8-6-14(23)12-17(19)22(11-9-19)18(24)7-10-21-13-20-15-4-2-3-5-16(15)21/h2-5,13-14,17,23H,6-12H2,1H3/t14-,17-,19+/m0/s1
InChIKeyHLFAXSOQCIPDGA-UCLAIMLFSA-N
XLogP1.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.96
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-(benzimidazol-1-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

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
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
2-[[(3aR,6S,7aS)-1-[2-(benzimidazol-1-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118764810
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
3-(benzimidazol-1-yl)-1-[(2R)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]propan-1-one
CID 124957910
[(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-[(3R)-3-aminopyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119410362
3-(benzimidazol-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622650
1-[3-(benzimidazol-1-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117922
3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one
CID 95893607
3-(benzimidazol-1-yl)-1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124981892
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326

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-(benzimidazol-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-(benzimidazol-1-yl)propan-1-one (CID 118761837) is 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.
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-(benzimidazol-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-(benzimidazol-1-yl)propan-1-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)CCn1cnc3ccccc31)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-(benzimidazol-1-yl)propan-1-one?
The InChIKey is HLFAXSOQCIPDGA-UCLAIMLFSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-19-8-6-14(23)12-17(19)22(11-9-19)18(24)7-10-21-13-20-15-4-2-3-5-16(15)21/h2-5,13-14,17,23H,6-12H2,1H3/t14-,17-,19+/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-(benzimidazol-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-(benzimidazol-1-yl)propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.96, 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-(benzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 118761837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).