1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole

C16H21NO — CID 114476720

IUPAC1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole
SMILESC=C(C)CCn1ccc2c(OC(C)C)cccc21
InChIInChI=1S/C16H21NO/c1-12(2)8-10-17-11-9-14-15(17)6-5-7-16(14)18-13(3)4/h5-7,9,11,13H,1,8,10H2,2-4H3
InChIKeyDMVUEFLLQNFGAQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.39
Rot. Bonds5

About 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole

1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole (PubChem CID 114476720) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole
PubChem CID114476720
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole
SMILESC=C(C)CCn1ccc2c(OC(C)C)cccc21
InChIInChI=1S/C16H21NO/c1-12(2)8-10-17-11-9-14-15(17)6-5-7-16(14)18-13(3)4/h5-7,9,11,13H,1,8,10H2,2-4H3
InChIKeyDMVUEFLLQNFGAQ-UHFFFAOYSA-N
XLogP4.39
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole?
The IUPAC name of 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole (CID 114476720) is 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole?
The canonical SMILES for 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole is C=C(C)CCn1ccc2c(OC(C)C)cccc21.
What is the InChIKey of 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole?
The InChIKey is DMVUEFLLQNFGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(2)8-10-17-11-9-14-15(17)6-5-7-16(14)18-13(3)4/h5-7,9,11,13H,1,8,10H2,2-4H3.
What are the key properties of 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole?
1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole has a molecular weight of 243.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-4-propan-2-yloxyindole is sourced from PubChem (CID 114476720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).