(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C22H24N2O3 — CID 139399457

IUPAC(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@@H]2Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O3/c1-3-27-22-12-18-15(11-21(22)26-2)8-9-24(14-25)20(18)10-16-13-23-19-7-5-4-6-17(16)19/h4-7,11-14,20,23H,3,8-10H2,1-2H3/t20-/m1/s1
InChIKeyZGTKBCRXUMJCPQ-HXUWFJFHSA-N
MW364.45 g/mol
LogP3.87
Rot. Bonds6

About (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399457) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399457
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@@H]2Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O3/c1-3-27-22-12-18-15(11-21(22)26-2)8-9-24(14-25)20(18)10-16-13-23-19-7-5-4-6-17(16)19/h4-7,11-14,20,23H,3,8-10H2,1-2H3/t20-/m1/s1
InChIKeyZGTKBCRXUMJCPQ-HXUWFJFHSA-N
XLogP3.87
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde with MolForge

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Related Compounds

7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
CID 155395912
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
1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 139399488
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 155384960
7-butyl-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395710
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
6-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742413

Frequently Asked Questions

What is the IUPAC name of (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399457) is (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)[C@@H]2Cc1c[nH]c2ccccc12.
What is the InChIKey of (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ZGTKBCRXUMJCPQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-27-22-12-18-15(11-21(22)26-2)8-9-24(14-25)20(18)10-16-13-23-19-7-5-4-6-17(16)19/h4-7,11-14,20,23H,3,8-10H2,1-2H3/t20-/m1/s1.
What are the key properties of (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 364.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).