4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one

C17H19NO — CID 71420212

IUPAC4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one
SMILESC=CC(C)(C)c1c[nH]c2ccc(C=CC(C)=O)cc12
InChIInChI=1S/C17H19NO/c1-5-17(3,4)15-11-18-16-9-8-13(10-14(15)16)7-6-12(2)19/h5-11,18H,1H2,2-4H3
InChIKeySHHUYJLTOWPMMY-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.23
Rot. Bonds4

About 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one

4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one (PubChem CID 71420212) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one
PubChem CID71420212
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one
SMILESC=CC(C)(C)c1c[nH]c2ccc(C=CC(C)=O)cc12
InChIInChI=1S/C17H19NO/c1-5-17(3,4)15-11-18-16-9-8-13(10-14(15)16)7-6-12(2)19/h5-11,18H,1H2,2-4H3
InChIKeySHHUYJLTOWPMMY-UHFFFAOYSA-N
XLogP4.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one?
The IUPAC name of 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one (CID 71420212) is 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one.
What is the SMILES notation for 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one?
The canonical SMILES for 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one is C=CC(C)(C)c1c[nH]c2ccc(C=CC(C)=O)cc12.
What is the InChIKey of 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one?
The InChIKey is SHHUYJLTOWPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-5-17(3,4)15-11-18-16-9-8-13(10-14(15)16)7-6-12(2)19/h5-11,18H,1H2,2-4H3.
What are the key properties of 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one?
4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one has a molecular weight of 253.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylbut-3-en-2-yl)-1H-indol-5-yl]but-3-en-2-one is sourced from PubChem (CID 71420212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).