(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C17H24INO3 — CID 176592074

IUPAC(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1cc([C@@]23CC[C@H](O)C[C@@H]2N(C)CC3)cc(I)c1OC
InChIInChI=1S/C17H24INO3/c1-19-7-6-17(5-4-12(20)10-15(17)19)11-8-13(18)16(22-3)14(9-11)21-2/h8-9,12,15,20H,4-7,10H2,1-3H3/t12-,15-,17-/m0/s1
InChIKeyGJSQFAOLLAUQIU-NUTKFTJISA-N
MW417.29 g/mol
LogP2.80
Rot. Bonds3

About (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 176592074) has the molecular formula C17H24INO3 and a molecular weight of 417.29 g/mol. Its IUPAC name is (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID176592074
Molecular FormulaC17H24INO3
Molecular Weight417.29 g/mol
Exact Mass417.08
IUPAC Name(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1cc([C@@]23CC[C@H](O)C[C@@H]2N(C)CC3)cc(I)c1OC
InChIInChI=1S/C17H24INO3/c1-19-7-6-17(5-4-12(20)10-15(17)19)11-8-13(18)16(22-3)14(9-11)21-2/h8-9,12,15,20H,4-7,10H2,1-3H3/t12-,15-,17-/m0/s1
InChIKeyGJSQFAOLLAUQIU-NUTKFTJISA-N
XLogP2.80
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592056
(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592115
(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole
CID 177037134
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
[2-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]hydrazinyl] thiohypoiodite
CID 177061512
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
CID 171567516
[(3aS,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxymethyl 2-methylpropanoate
CID 171823912
tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 11047783
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592026

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 176592074) is (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is COc1cc([C@@]23CC[C@H](O)C[C@@H]2N(C)CC3)cc(I)c1OC.
What is the InChIKey of (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is GJSQFAOLLAUQIU-NUTKFTJISA-N. The full InChI is InChI=1S/C17H24INO3/c1-19-7-6-17(5-4-12(20)10-15(17)19)11-8-13(18)16(22-3)14(9-11)21-2/h8-9,12,15,20H,4-7,10H2,1-3H3/t12-,15-,17-/m0/s1.
What are the key properties of (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 417.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 176592074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).