(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal

C24H28N2O3 — CID 155384957

IUPAC(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
SMILESCOc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N([C@H](C)C=O)CC2
InChIInChI=1S/C24H28N2O3/c1-16(15-27)26-11-10-17-12-23(28-2)24(29-3)13-20(17)22(26)9-8-18-14-25-21-7-5-4-6-19(18)21/h4-7,12-16,22,25H,8-11H2,1-3H3/t16-,22?/m1/s1
InChIKeyNUGLOOLTFUDCMS-XESZBRCGSA-N
MW392.50 g/mol
LogP4.30
Rot. Bonds7

About (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal

(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal (PubChem CID 155384957) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
PubChem CID155384957
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
SMILESCOc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N([C@H](C)C=O)CC2
InChIInChI=1S/C24H28N2O3/c1-16(15-27)26-11-10-17-12-23(28-2)24(29-3)13-20(17)22(26)9-8-18-14-25-21-7-5-4-6-19(18)21/h4-7,12-16,22,25H,8-11H2,1-3H3/t16-,22?/m1/s1
InChIKeyNUGLOOLTFUDCMS-XESZBRCGSA-N
XLogP4.30
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal with MolForge

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Related Compounds

(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335
7-butyl-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395710
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399324
[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399331
(1R)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155395762
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
6-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742413
1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-(3-oxaspiro[5.5]undecan-9-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 170742405
2-[[1-[2-(1H-indol-3-yl)ethyl]-7-methoxy-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethanamine
CID 176889432

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal?
The IUPAC name of (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal (CID 155384957) is (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal.
What is the SMILES notation for (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal?
The canonical SMILES for (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal is COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N([C@H](C)C=O)CC2.
What is the InChIKey of (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal?
The InChIKey is NUGLOOLTFUDCMS-XESZBRCGSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16(15-27)26-11-10-17-12-23(28-2)24(29-3)13-20(17)22(26)9-8-18-14-25-21-7-5-4-6-19(18)21/h4-7,12-16,22,25H,8-11H2,1-3H3/t16-,22?/m1/s1.
What are the key properties of (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal?
(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal has a molecular weight of 392.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal is sourced from PubChem (CID 155384957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).