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

C24H28N2O3 — CID 139399269

IUPAC(1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C24H28N2O3/c1-4-29-24-13-20-17(12-23(24)28-3)9-10-26(15-27)22(20)8-6-18-14-25-21-11-16(2)5-7-19(18)21/h5,7,11-15,22,25H,4,6,8-10H2,1-3H3/t22-/m0/s1
InChIKeyZJZPPYKGEHXILI-QFIPXVFZSA-N
MW392.50 g/mol
LogP4.57
Rot. Bonds7

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

(1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399269) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399269
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C24H28N2O3/c1-4-29-24-13-20-17(12-23(24)28-3)9-10-26(15-27)22(20)8-6-18-14-25-21-11-16(2)5-7-19(18)21/h5,7,11-15,22,25H,4,6,8-10H2,1-3H3/t22-/m0/s1
InChIKeyZJZPPYKGEHXILI-QFIPXVFZSA-N
XLogP4.57
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399269) is (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ZJZPPYKGEHXILI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-29-24-13-20-17(12-23(24)28-3)9-10-26(15-27)22(20)8-6-18-14-25-21-11-16(2)5-7-19(18)21/h5,7,11-15,22,25H,4,6,8-10H2,1-3H3/t22-/m0/s1.
What are the key properties of (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 392.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-ethoxy-6-methoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).