5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde

C11H9NO3 — CID 22605352

IUPAC5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde
SMILESCn1cc(C=O)c2cc3c(cc21)COO3
InChIInChI=1S/C11H9NO3/c1-12-4-8(5-13)9-3-11-7(2-10(9)12)6-14-15-11/h2-5H,6H2,1H3
InChIKeyKSVVIQISYNJRCS-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.81
Rot. Bonds1

About 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde

5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde (PubChem CID 22605352) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde
PubChem CID22605352
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde
SMILESCn1cc(C=O)c2cc3c(cc21)COO3
InChIInChI=1S/C11H9NO3/c1-12-4-8(5-13)9-3-11-7(2-10(9)12)6-14-15-11/h2-5H,6H2,1H3
InChIKeyKSVVIQISYNJRCS-UHFFFAOYSA-N
XLogP1.81
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde?
The IUPAC name of 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde (CID 22605352) is 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde.
What is the SMILES notation for 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde?
The canonical SMILES for 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde is Cn1cc(C=O)c2cc3c(cc21)COO3.
What is the InChIKey of 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde?
The InChIKey is KSVVIQISYNJRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-12-4-8(5-13)9-3-11-7(2-10(9)12)6-14-15-11/h2-5H,6H2,1H3.
What are the key properties of 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde?
5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde has a molecular weight of 203.20 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-dioxolo[3,4-f]indole-7-carbaldehyde is sourced from PubChem (CID 22605352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).