methyl 4-butoxy-1H-indole-2-carboxylate

C14H17NO3 — CID 17389587

IUPACmethyl 4-butoxy-1H-indole-2-carboxylate
SMILESCCCCOc1cccc2[nH]c(C(=O)OC)cc12
InChIInChI=1S/C14H17NO3/c1-3-4-8-18-13-7-5-6-11-10(13)9-12(15-11)14(16)17-2/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyDDYHVHFRXTVEJU-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-butoxy-1H-indole-2-carboxylate

methyl 4-butoxy-1H-indole-2-carboxylate (PubChem CID 17389587) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 4-butoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-butoxy-1H-indole-2-carboxylate
PubChem CID17389587
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 4-butoxy-1H-indole-2-carboxylate
SMILESCCCCOc1cccc2[nH]c(C(=O)OC)cc12
InChIInChI=1S/C14H17NO3/c1-3-4-8-18-13-7-5-6-11-10(13)9-12(15-11)14(16)17-2/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyDDYHVHFRXTVEJU-UHFFFAOYSA-N
XLogP3.13
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 4-butoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-butoxy-1H-indole-2-carboxylate (CID 17389587) is methyl 4-butoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-butoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-butoxy-1H-indole-2-carboxylate is CCCCOc1cccc2[nH]c(C(=O)OC)cc12.
What is the InChIKey of methyl 4-butoxy-1H-indole-2-carboxylate?
The InChIKey is DDYHVHFRXTVEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-8-18-13-7-5-6-11-10(13)9-12(15-11)14(16)17-2/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of methyl 4-butoxy-1H-indole-2-carboxylate?
methyl 4-butoxy-1H-indole-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 17389587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).