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

C23H26N2O3 — CID 139399340

IUPAC(1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2ccccc12
InChIInChI=1S/C23H26N2O3/c1-3-28-23-13-19-16(12-22(23)27-2)10-11-25(15-26)21(19)9-8-17-14-24-20-7-5-4-6-18(17)20/h4-7,12-15,21,24H,3,8-11H2,1-2H3/t21-/m0/s1
InChIKeyQHONGBGYYQWCAI-NRFANRHFSA-N
MW378.47 g/mol
LogP4.26
Rot. Bonds7

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

(1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399340) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399340
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2ccccc12
InChIInChI=1S/C23H26N2O3/c1-3-28-23-13-19-16(12-22(23)27-2)10-11-25(15-26)21(19)9-8-17-14-24-20-7-5-4-6-18(17)20/h4-7,12-15,21,24H,3,8-11H2,1-2H3/t21-/m0/s1
InChIKeyQHONGBGYYQWCAI-NRFANRHFSA-N
XLogP4.26
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399340) is (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2ccccc12.
What is the InChIKey of (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is QHONGBGYYQWCAI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-28-23-13-19-16(12-22(23)27-2)10-11-25(15-26)21(19)9-8-17-14-24-20-7-5-4-6-18(17)20/h4-7,12-15,21,24H,3,8-11H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 378.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-ethoxy-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).