(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol

C20H27NO3 — CID 176592026

IUPAC(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILESCOc1cc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)cc(C2CC2)c1OC
InChIInChI=1S/C20H27NO3/c1-21-9-8-20(7-6-15(22)12-18(20)21)14-10-16(13-4-5-13)19(24-3)17(11-14)23-2/h6-7,10-11,13,15,18,22H,4-5,8-9,12H2,1-3H3/t15-,18+,20+/m1/s1
InChIKeyDVESNSYPAMVGFL-BPAFIMBUSA-N
MW329.44 g/mol
LogP2.84
Rot. Bonds4

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

(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol (PubChem CID 176592026) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
PubChem CID176592026
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILESCOc1cc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)cc(C2CC2)c1OC
InChIInChI=1S/C20H27NO3/c1-21-9-8-20(7-6-15(22)12-18(20)21)14-10-16(13-4-5-13)19(24-3)17(11-14)23-2/h6-7,10-11,13,15,18,22H,4-5,8-9,12H2,1-3H3/t15-,18+,20+/m1/s1
InChIKeyDVESNSYPAMVGFL-BPAFIMBUSA-N
XLogP2.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.84
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,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592116
(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591984
(3aR,6R,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592081
(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592074
[(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] propanoate
CID 177078186
(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
(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
CID 11208052
(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
3-cyclopropyl-4,5-dimethoxyaniline
CID 89107680
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol (CID 176592026) is (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol is COc1cc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)cc(C2CC2)c1OC.
What is the InChIKey of (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The InChIKey is DVESNSYPAMVGFL-BPAFIMBUSA-N. The full InChI is InChI=1S/C20H27NO3/c1-21-9-8-20(7-6-15(22)12-18(20)21)14-10-16(13-4-5-13)19(24-3)17(11-14)23-2/h6-7,10-11,13,15,18,22H,4-5,8-9,12H2,1-3H3/t15-,18+,20+/m1/s1.
What are the key properties of (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol has a molecular weight of 329.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol is sourced from PubChem (CID 176592026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).