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

C20H29N3O3 — CID 118764810

IUPAC2-[[(3aR,6S,7aS)-1-[2-(benzimidazol-1-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(CCn1cnc3ccccc31)CC2
InChIInChI=1S/C20H29N3O3/c1-25-20-7-6-16(26-13-12-24)14-19(20)22(9-8-20)10-11-23-15-21-17-4-2-3-5-18(17)23/h2-5,15-16,19,24H,6-14H2,1H3/t16-,19-,20+/m0/s1
InChIKeyJDRYGWBHEFNKFI-FFZOFVMBSA-N
MW359.47 g/mol
LogP2.06
Rot. Bonds7

About 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

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 (PubChem CID 118764810) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3aR,6S,7aS)-1-[2-(benzimidazol-1-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
PubChem CID118764810
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[[(3aR,6S,7aS)-1-[2-(benzimidazol-1-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(CCn1cnc3ccccc31)CC2
InChIInChI=1S/C20H29N3O3/c1-25-20-7-6-16(26-13-12-24)14-19(20)22(9-8-20)10-11-23-15-21-17-4-2-3-5-18(17)23/h2-5,15-16,19,24H,6-14H2,1H3/t16-,19-,20+/m0/s1
InChIKeyJDRYGWBHEFNKFI-FFZOFVMBSA-N
XLogP2.06
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118790743
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119066775
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
2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119064792
1-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methyl-2-phenylpropan-1-one
CID 119070784
2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119070112
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118786967
2-[[(3aR,6S,7aS)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119071831
2-[[(3aR,6R,7aS)-3a-methoxy-1-(quinolin-4-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 119068966
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 119067303
5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
CID 118790718
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118764868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(CCn1cnc3ccccc31)CC2.
What is the InChIKey of 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?
The InChIKey is JDRYGWBHEFNKFI-FFZOFVMBSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-25-20-7-6-16(26-13-12-24)14-19(20)22(9-8-20)10-11-23-15-21-17-4-2-3-5-18(17)23/h2-5,15-16,19,24H,6-14H2,1H3/t16-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 359.47 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118764810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).