6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

C23H26N2O3 — CID 139399583

IUPAC6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
SMILESCOc1ccc2[nH]cc(CCC3c4cc(C=O)c(OC)cc4CCN3C)c2c1
InChIInChI=1S/C23H26N2O3/c1-25-9-8-15-11-23(28-3)17(14-26)10-20(15)22(25)7-4-16-13-24-21-6-5-18(27-2)12-19(16)21/h5-6,10-14,22,24H,4,7-9H2,1-3H3
InChIKeyDNRWNEIIUXSMIY-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.16
Rot. Bonds6

About 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (PubChem CID 139399583) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
PubChem CID139399583
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
SMILESCOc1ccc2[nH]cc(CCC3c4cc(C=O)c(OC)cc4CCN3C)c2c1
InChIInChI=1S/C23H26N2O3/c1-25-9-8-15-11-23(28-3)17(14-26)10-20(15)22(25)7-4-16-13-24-21-6-5-18(27-2)12-19(16)21/h5-6,10-14,22,24H,4,7-9H2,1-3H3
InChIKeyDNRWNEIIUXSMIY-UHFFFAOYSA-N
XLogP4.16
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395806
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 139399296
(1S)-7-ethoxy-2-(2-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 139399268
(1S)-7-ethoxy-2-(3-fluorophenyl)sulfonyl-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 139399271
2-cyclopropylsulfanyl-6-ethyl-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-propyl-3,4-dihydro-1H-isoquinoline
CID 155395835
(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
CID 155384957
7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole
CID 160643537
7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole
CID 159616637
7-butyl-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395710
6-ethyl-7-propyl-1-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395897
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The IUPAC name of 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (CID 139399583) is 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is COc1ccc2[nH]cc(CCC3c4cc(C=O)c(OC)cc4CCN3C)c2c1.
What is the InChIKey of 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The InChIKey is DNRWNEIIUXSMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-25-9-8-15-11-23(28-3)17(14-26)10-20(15)22(25)7-4-16-13-24-21-6-5-18(27-2)12-19(16)21/h5-6,10-14,22,24H,4,7-9H2,1-3H3.
What are the key properties of 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde has a molecular weight of 378.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 139399583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).