(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol

C19H25NO3 — CID 176592116

IUPAC(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILESC=CCOc1cc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)ccc1OC
InChIInChI=1S/C19H25NO3/c1-4-11-23-17-12-14(5-6-16(17)22-3)19-8-7-15(21)13-18(19)20(2)10-9-19/h4-8,12,15,18,21H,1,9-11,13H2,2-3H3/t15-,18+,19+/m1/s1
InChIKeyPIZZZRHWQDROLQ-MNEFBYGVSA-N
MW315.41 g/mol
LogP2.52
Rot. Bonds5

About (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol

(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol (PubChem CID 176592116) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
PubChem CID176592116
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILESC=CCOc1cc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)ccc1OC
InChIInChI=1S/C19H25NO3/c1-4-11-23-17-12-14(5-6-16(17)22-3)19-8-7-15(21)13-18(19)20(2)10-9-19/h4-8,12,15,18,21H,1,9-11,13H2,2-3H3/t15-,18+,19+/m1/s1
InChIKeyPIZZZRHWQDROLQ-MNEFBYGVSA-N
XLogP2.52
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966
(3aR,6R,7aS)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591968
(3aR,6R,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592081
(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591984
(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592026
[(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] propanoate
CID 177078186
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol
CID 176591959
(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
CID 89221080
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
CID 58999545
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol (CID 176592116) is (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol is C=CCOc1cc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)ccc1OC.
What is the InChIKey of (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The InChIKey is PIZZZRHWQDROLQ-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-11-23-17-12-14(5-6-16(17)22-3)19-8-7-15(21)13-18(19)20(2)10-9-19/h4-8,12,15,18,21H,1,9-11,13H2,2-3H3/t15-,18+,19+/m1/s1.
What are the key properties of (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol has a molecular weight of 315.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol is sourced from PubChem (CID 176592116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).