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

C19H27N3O2 — CID 118764868

IUPAC(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCCn1c(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)nc2ccccc21
InChIInChI=1S/C19H27N3O2/c1-3-22-16-7-5-4-6-15(16)20-18(22)13-21-11-10-19(24-2)9-8-14(23)12-17(19)21/h4-7,14,17,23H,3,8-13H2,1-2H3/t14-,17+,19-/m1/s1
InChIKeyZOLXXSDIZFPQOJ-DKSSEZFCSA-N
MW329.44 g/mol
LogP2.56
Rot. Bonds4

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

(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118764868) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118764868
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCCn1c(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)nc2ccccc21
InChIInChI=1S/C19H27N3O2/c1-3-22-16-7-5-4-6-15(16)20-18(22)13-21-11-10-19(24-2)9-8-14(23)12-17(19)21/h4-7,14,17,23H,3,8-13H2,1-2H3/t14-,17+,19-/m1/s1
InChIKeyZOLXXSDIZFPQOJ-DKSSEZFCSA-N
XLogP2.56
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol 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-(2-methylbenzimidazol-1-yl)propan-1-one
CID 118772404
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118791136
3-[(1-ethylbenzimidazol-2-yl)methyl]cyclopentan-1-ol
CID 79750884
(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119061423
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
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
2-(1-ethylbenzimidazol-2-yl)-1-(1-methoxycyclobutyl)ethanamine
CID 116714084
1-[(1-ethylbenzimidazol-2-yl)methyl]-2,3-dimethylcyclohexan-1-ol
CID 79755052
2-[(1-ethylbenzimidazol-2-yl)methyl]cyclopentan-1-ol
CID 79750335
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
(3R,4R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 133114880

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118764868) is (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CCn1c(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)nc2ccccc21.
What is the InChIKey of (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is ZOLXXSDIZFPQOJ-DKSSEZFCSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-3-22-16-7-5-4-6-15(16)20-18(22)13-21-11-10-19(24-2)9-8-14(23)12-17(19)21/h4-7,14,17,23H,3,8-13H2,1-2H3/t14-,17+,19-/m1/s1.
What are the key properties of (3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 329.44 g/mol, XLogP of 2.56, 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-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118764868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).