butyl 1,6-dimethylindole-3-carboxylate

C15H19NO2 — CID 135059388

IUPACbutyl 1,6-dimethylindole-3-carboxylate
SMILESCCCCOC(=O)c1cn(C)c2cc(C)ccc12
InChIInChI=1S/C15H19NO2/c1-4-5-8-18-15(17)13-10-16(3)14-9-11(2)6-7-12(13)14/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyADOMVPIGTNQPFR-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.44
Rot. Bonds4

About butyl 1,6-dimethylindole-3-carboxylate

butyl 1,6-dimethylindole-3-carboxylate (PubChem CID 135059388) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is butyl 1,6-dimethylindole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1,6-dimethylindole-3-carboxylate
PubChem CID135059388
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namebutyl 1,6-dimethylindole-3-carboxylate
SMILESCCCCOC(=O)c1cn(C)c2cc(C)ccc12
InChIInChI=1S/C15H19NO2/c1-4-5-8-18-15(17)13-10-16(3)14-9-11(2)6-7-12(13)14/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyADOMVPIGTNQPFR-UHFFFAOYSA-N
XLogP3.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1-methylindole-3-carboxylate
CID 135057842
decyl 2-amino-5-methylbenzoate
CID 65455832
1-(1,6-dimethylindol-3-yl)-2,2-difluoroethanone
CID 103513702
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
(4-aminophenyl)-(1,6-dimethylindol-3-yl)methanone
CID 116547133
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-cyclopropyl-1-(1,6-dimethylindol-3-yl)ethanone
CID 116546935
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
CID 23020206
1,6-dimethylnaphthalene;dioctyl benzene-1,2-dicarboxylate
CID 159838531

Frequently Asked Questions

What is the IUPAC name of butyl 1,6-dimethylindole-3-carboxylate?
The IUPAC name of butyl 1,6-dimethylindole-3-carboxylate (CID 135059388) is butyl 1,6-dimethylindole-3-carboxylate.
What is the SMILES notation for butyl 1,6-dimethylindole-3-carboxylate?
The canonical SMILES for butyl 1,6-dimethylindole-3-carboxylate is CCCCOC(=O)c1cn(C)c2cc(C)ccc12.
What is the InChIKey of butyl 1,6-dimethylindole-3-carboxylate?
The InChIKey is ADOMVPIGTNQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-5-8-18-15(17)13-10-16(3)14-9-11(2)6-7-12(13)14/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of butyl 1,6-dimethylindole-3-carboxylate?
butyl 1,6-dimethylindole-3-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,6-dimethylindole-3-carboxylate is sourced from PubChem (CID 135059388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).