(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole

C22H33NO4 — CID 170285017

IUPAC(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole
SMILESCOc1ccc([C@@]23CC/C(=C\OC(C)(C)OC)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C22H33NO4/c1-21(2,26-6)27-15-16-9-10-22(11-12-23(3)20(22)13-16)17-7-8-18(24-4)19(14-17)25-5/h7-8,14-15,20H,9-13H2,1-6H3/b16-15+/t20-,22-/m0/s1
InChIKeyBCGJTYUGWIWJEE-SCTAXSCYSA-N
MW375.51 g/mol
LogP4.11
Rot. Bonds6

About (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole

(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole (PubChem CID 170285017) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole.

Molecular Properties

Compound Name(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole
PubChem CID170285017
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole
SMILESCOc1ccc([C@@]23CC/C(=C\OC(C)(C)OC)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C22H33NO4/c1-21(2,26-6)27-15-16-9-10-22(11-12-23(3)20(22)13-16)17-7-8-18(24-4)19(14-17)25-5/h7-8,14-15,20H,9-13H2,1-6H3/b16-15+/t20-,22-/m0/s1
InChIKeyBCGJTYUGWIWJEE-SCTAXSCYSA-N
XLogP4.11
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
(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
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,7a-tetrahydro-2H-indol-6-ol
CID 134314472
(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 168757514
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980

Frequently Asked Questions

What is the IUPAC name of (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole?
The IUPAC name of (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole (CID 170285017) is (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole.
What is the SMILES notation for (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole?
The canonical SMILES for (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole is COc1ccc([C@@]23CC/C(=C\OC(C)(C)OC)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole?
The InChIKey is BCGJTYUGWIWJEE-SCTAXSCYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-21(2,26-6)27-15-16-9-10-22(11-12-23(3)20(22)13-16)17-7-8-18(24-4)19(14-17)25-5/h7-8,14-15,20H,9-13H2,1-6H3/b16-15+/t20-,22-/m0/s1.
What are the key properties of (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole?
(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole has a molecular weight of 375.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole is sourced from PubChem (CID 170285017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).