7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole

About 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole

7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole (PubChem CID 159616637) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole.

Molecular Properties

Compound Name	7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole
PubChem CID	159616637
Molecular Formula	C32H35N3O5
Molecular Weight	541.65 g/mol
Exact Mass	541.26
IUPAC Name	7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole
SMILES	CCOc1cc2c(cc1OC)CCN(C=O)C2Cc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]ccc2c1
InChI	InChI=1S/C23H26N2O4.C9H9NO/c1-4-29-23-12-19-15(10-22(23)28-3)7-8-25(14-26)21(19)9-16-13-24-20-6-5-17(27-2)11-18(16)20;1-11-8-2-3-9-7(6-8)4-5-10-9/h5-6,10-14,21,24H,4,7-9H2,1-3H3;2-6,10H,1H3
InChIKey	MNJGCRSVUOLDJP-UHFFFAOYSA-N
XLogP	6.06
TPSA	88.81 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole?

The IUPAC name of 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) is 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole.

What is the SMILES notation for 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole?

The canonical SMILES for 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole is CCOc1cc2c(cc1OC)CCN(C=O)C2Cc1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]ccc2c1.

What is the InChIKey of 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole?

The InChIKey is MNJGCRSVUOLDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C9H9NO/c1-4-29-23-12-19-15(10-22(23)28-3)7-8-25(14-26)21(19)9-16-13-24-20-6-5-17(27-2)11-18(16)20;1-11-8-2-3-9-7(6-8)4-5-10-9/h5-6,10-14,21,24H,4,7-9H2,1-3H3;2-6,10H,1H3.

What are the key properties of 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole?

7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole has a molecular weight of 541.65 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole is sourced from PubChem (CID 159616637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).