6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde

C24H27NO4 — CID 10644289

IUPAC6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
SMILESCCCCC1Cc2cc(OC)ccc2-c2c(C=O)c3cc(OC)c(OC)cc3n21
InChIInChI=1S/C24H27NO4/c1-5-6-7-16-10-15-11-17(27-2)8-9-18(15)24-20(14-26)19-12-22(28-3)23(29-4)13-21(19)25(16)24/h8-9,11-14,16H,5-7,10H2,1-4H3
InChIKeyBPWCDLDCPIHXPD-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.43
Rot. Bonds7

About 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde

6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde (PubChem CID 10644289) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde.

Molecular Properties

Compound Name6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
PubChem CID10644289
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde
SMILESCCCCC1Cc2cc(OC)ccc2-c2c(C=O)c3cc(OC)c(OC)cc3n21
InChIInChI=1S/C24H27NO4/c1-5-6-7-16-10-15-11-17(27-2)8-9-18(15)24-20(14-26)19-12-22(28-3)23(29-4)13-21(19)25(16)24/h8-9,11-14,16H,5-7,10H2,1-4H3
InChIKeyBPWCDLDCPIHXPD-UHFFFAOYSA-N
XLogP5.43
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde?
The IUPAC name of 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde (CID 10644289) is 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde.
What is the SMILES notation for 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde?
The canonical SMILES for 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde is CCCCC1Cc2cc(OC)ccc2-c2c(C=O)c3cc(OC)c(OC)cc3n21.
What is the InChIKey of 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde?
The InChIKey is BPWCDLDCPIHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-5-6-7-16-10-15-11-17(27-2)8-9-18(15)24-20(14-26)19-12-22(28-3)23(29-4)13-21(19)25(16)24/h8-9,11-14,16H,5-7,10H2,1-4H3.
What are the key properties of 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde?
6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde has a molecular weight of 393.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbaldehyde is sourced from PubChem (CID 10644289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).