4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one

C14H19NO — CID 70398046

IUPAC4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one
SMILESC=C1CC=CC2=C1C(=O)C(CCCCC)N2
InChIInChI=1S/C14H19NO/c1-3-4-5-8-12-14(16)13-10(2)7-6-9-11(13)15-12/h6,9,12,15H,2-5,7-8H2,1H3
InChIKeyCFVANWYUSPAGMJ-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.88
Rot. Bonds4

About 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one

4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one (PubChem CID 70398046) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one.

Molecular Properties

Compound Name4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one
PubChem CID70398046
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one
SMILESC=C1CC=CC2=C1C(=O)C(CCCCC)N2
InChIInChI=1S/C14H19NO/c1-3-4-5-8-12-14(16)13-10(2)7-6-9-11(13)15-12/h6,9,12,15H,2-5,7-8H2,1H3
InChIKeyCFVANWYUSPAGMJ-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one?
The IUPAC name of 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one (CID 70398046) is 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one.
What is the SMILES notation for 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one?
The canonical SMILES for 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one is C=C1CC=CC2=C1C(=O)C(CCCCC)N2.
What is the InChIKey of 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one?
The InChIKey is CFVANWYUSPAGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-4-5-8-12-14(16)13-10(2)7-6-9-11(13)15-12/h6,9,12,15H,2-5,7-8H2,1H3.
What are the key properties of 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one?
4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one has a molecular weight of 217.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2-pentyl-2,5-dihydro-1H-indol-3-one is sourced from PubChem (CID 70398046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).