1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde

C13H17NO — CID 87670110

IUPAC1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde
SMILESC=C1C=CC=C2C1C(C)(C)C(C=O)N2C
InChIInChI=1S/C13H17NO/c1-9-6-5-7-10-12(9)13(2,3)11(8-15)14(10)4/h5-8,11-12H,1H2,2-4H3
InChIKeyVAJZWBYVAPKSQZ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.15
Rot. Bonds1

About 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde

1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde (PubChem CID 87670110) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde.

Molecular Properties

Compound Name1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde
PubChem CID87670110
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde
SMILESC=C1C=CC=C2C1C(C)(C)C(C=O)N2C
InChIInChI=1S/C13H17NO/c1-9-6-5-7-10-12(9)13(2,3)11(8-15)14(10)4/h5-8,11-12H,1H2,2-4H3
InChIKeyVAJZWBYVAPKSQZ-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde?
The IUPAC name of 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde (CID 87670110) is 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde.
What is the SMILES notation for 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde?
The canonical SMILES for 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde is C=C1C=CC=C2C1C(C)(C)C(C=O)N2C.
What is the InChIKey of 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde?
The InChIKey is VAJZWBYVAPKSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-6-5-7-10-12(9)13(2,3)11(8-15)14(10)4/h5-8,11-12H,1H2,2-4H3.
What are the key properties of 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde?
1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde has a molecular weight of 203.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde is sourced from PubChem (CID 87670110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).