(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C23H26N2O3 — CID 155384937

IUPAC(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)[C@H](CC(C)c1c[nH]c3ccccc13)N(C=O)CC2
InChIInChI=1S/C23H26N2O3/c1-15(19-13-24-20-7-5-4-6-17(19)20)10-21-18-12-23(28-3)22(27-2)11-16(18)8-9-25(21)14-26/h4-7,11-15,21,24H,8-10H2,1-3H3/t15?,21-/m0/s1
InChIKeyHYJOOZDYADFTPJ-FXMQYSIJSA-N
MW378.47 g/mol
LogP4.43
Rot. Bonds6

About (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 155384937) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID155384937
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)[C@H](CC(C)c1c[nH]c3ccccc13)N(C=O)CC2
InChIInChI=1S/C23H26N2O3/c1-15(19-13-24-20-7-5-4-6-17(19)20)10-21-18-12-23(28-3)22(27-2)11-16(18)8-9-25(21)14-26/h4-7,11-15,21,24H,8-10H2,1-3H3/t15?,21-/m0/s1
InChIKeyHYJOOZDYADFTPJ-FXMQYSIJSA-N
XLogP4.43
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde with MolForge

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Related Compounds

(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
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
(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
CID 155384957
7-butyl-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395710
7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 155384960
4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 161124345
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
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-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
CID 155395912
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 155384937) is (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OC)[C@H](CC(C)c1c[nH]c3ccccc13)N(C=O)CC2.
What is the InChIKey of (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is HYJOOZDYADFTPJ-FXMQYSIJSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(19-13-24-20-7-5-4-6-17(19)20)10-21-18-12-23(28-3)22(27-2)11-16(18)8-9-25(21)14-26/h4-7,11-15,21,24H,8-10H2,1-3H3/t15?,21-/m0/s1.
What are the key properties of (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 378.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 155384937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).