1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C27H26N2O3 — CID 139399318

IUPAC1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OCc1ccccc1)C(Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIInChI=1S/C27H26N2O3/c1-31-26-14-20-11-12-29(18-30)25(13-21-16-28-24-10-6-5-9-22(21)24)23(20)15-27(26)32-17-19-7-3-2-4-8-19/h2-10,14-16,18,25,28H,11-13,17H2,1H3
InChIKeyPVEQXNDUXNGOAS-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.05
Rot. Bonds7

About 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 139399318) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID139399318
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OCc1ccccc1)C(Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIInChI=1S/C27H26N2O3/c1-31-26-14-20-11-12-29(18-30)25(13-21-16-28-24-10-6-5-9-22(21)24)23(20)15-27(26)32-17-19-7-3-2-4-8-19/h2-10,14-16,18,25,28H,11-13,17H2,1H3
InChIKeyPVEQXNDUXNGOAS-UHFFFAOYSA-N
XLogP5.05
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.05
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 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 139399318) is 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OCc1ccccc1)C(Cc1c[nH]c3ccccc13)N(C=O)CC2.
What is the InChIKey of 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is PVEQXNDUXNGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-31-26-14-20-11-12-29(18-30)25(13-21-16-28-24-10-6-5-9-22(21)24)23(20)15-27(26)32-17-19-7-3-2-4-8-19/h2-10,14-16,18,25,28H,11-13,17H2,1H3.
What are the key properties of 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 426.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-ylmethyl)-6-methoxy-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 139399318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).