3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde

C18H25NO3 — CID 174442870

IUPAC3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
SMILESCOc1ccc(C23CCC(C=O)CC2N(C)CC3)cc1OC
InChIInChI=1S/C18H25NO3/c1-19-9-8-18(7-6-13(12-20)10-17(18)19)14-4-5-15(21-2)16(11-14)22-3/h4-5,11-13,17H,6-10H2,1-3H3
InChIKeyFEBMNHDLSWBNTH-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.64
Rot. Bonds4

About 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde

3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde (PubChem CID 174442870) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde.

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
PubChem CID174442870
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
SMILESCOc1ccc(C23CCC(C=O)CC2N(C)CC3)cc1OC
InChIInChI=1S/C18H25NO3/c1-19-9-8-18(7-6-13(12-20)10-17(18)19)14-4-5-15(21-2)16(11-14)22-3/h4-5,11-13,17H,6-10H2,1-3H3
InChIKeyFEBMNHDLSWBNTH-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
CID 171567516
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]pyrrolidin-2-one
CID 171567595
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
N-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-chloropentanamide
CID 171567453
[2-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]hydrazinyl] thiohypoiodite
CID 177061512
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
[(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

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde (CID 174442870) is 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde.
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde is COc1ccc(C23CCC(C=O)CC2N(C)CC3)cc1OC.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde?
The InChIKey is FEBMNHDLSWBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-19-9-8-18(7-6-13(12-20)10-17(18)19)14-4-5-15(21-2)16(11-14)22-3/h4-5,11-13,17H,6-10H2,1-3H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde?
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde has a molecular weight of 303.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde is sourced from PubChem (CID 174442870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).