[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate

C21H27NO4 — CID 168757511

IUPAC[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C[C@@H]2N(C)CC[C@]2(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H27NO4/c1-14(2)20(23)26-16-8-9-21(10-11-22(3)19(21)13-16)15-6-7-17(24-4)18(12-15)25-5/h6-7,12-13,19H,1,8-11H2,2-5H3/t19-,21-/m0/s1
InChIKeyIVTAPNJKBUOJHX-FPOVZHCZSA-N
MW357.45 g/mol
LogP3.44
Rot. Bonds5

About [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate

[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate (PubChem CID 168757511) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate
PubChem CID168757511
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C[C@@H]2N(C)CC[C@]2(c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H27NO4/c1-14(2)20(23)26-16-8-9-21(10-11-22(3)19(21)13-16)15-6-7-17(24-4)18(12-15)25-5/h6-7,12-13,19H,1,8-11H2,2-5H3/t19-,21-/m0/s1
InChIKeyIVTAPNJKBUOJHX-FPOVZHCZSA-N
XLogP3.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate (CID 168757511) is [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=C[C@@H]2N(C)CC[C@]2(c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate?
The InChIKey is IVTAPNJKBUOJHX-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14(2)20(23)26-16-8-9-21(10-11-22(3)19(21)13-16)15-6-7-17(24-4)18(12-15)25-5/h6-7,12-13,19H,1,8-11H2,2-5H3/t19-,21-/m0/s1.
What are the key properties of [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate?
[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate has a molecular weight of 357.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 168757511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).