2-butoxy-3-methyl-3a,7a-dihydro-1H-indole

C13H19NO — CID 71096840

IUPAC2-butoxy-3-methyl-3a,7a-dihydro-1H-indole
SMILESCCCCOC1=C(C)C2C=CC=CC2N1
InChIInChI=1S/C13H19NO/c1-3-4-9-15-13-10(2)11-7-5-6-8-12(11)14-13/h5-8,11-12,14H,3-4,9H2,1-2H3
InChIKeyRRVSQCBXEVMIJD-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.75
Rot. Bonds4

About 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole

2-butoxy-3-methyl-3a,7a-dihydro-1H-indole (PubChem CID 71096840) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole.

Molecular Properties

Compound Name2-butoxy-3-methyl-3a,7a-dihydro-1H-indole
PubChem CID71096840
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-butoxy-3-methyl-3a,7a-dihydro-1H-indole
SMILESCCCCOC1=C(C)C2C=CC=CC2N1
InChIInChI=1S/C13H19NO/c1-3-4-9-15-13-10(2)11-7-5-6-8-12(11)14-13/h5-8,11-12,14H,3-4,9H2,1-2H3
InChIKeyRRVSQCBXEVMIJD-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.75
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 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole?
The IUPAC name of 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole (CID 71096840) is 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole.
What is the SMILES notation for 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole?
The canonical SMILES for 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole is CCCCOC1=C(C)C2C=CC=CC2N1.
What is the InChIKey of 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole?
The InChIKey is RRVSQCBXEVMIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-4-9-15-13-10(2)11-7-5-6-8-12(11)14-13/h5-8,11-12,14H,3-4,9H2,1-2H3.
What are the key properties of 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole?
2-butoxy-3-methyl-3a,7a-dihydro-1H-indole has a molecular weight of 205.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-methyl-3a,7a-dihydro-1H-indole is sourced from PubChem (CID 71096840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).