(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate

C20H28N2O3 — CID 10617443

IUPAC(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate
SMILESCCCCN1CCC(COC(=O)c2c(OC)[nH]c3ccccc23)CC1
InChIInChI=1S/C20H28N2O3/c1-3-4-11-22-12-9-15(10-13-22)14-25-20(23)18-16-7-5-6-8-17(16)21-19(18)24-2/h5-8,15,21H,3-4,9-14H2,1-2H3
InChIKeyHXFKYMCEQIFGAA-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.85
Rot. Bonds7

About (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate

(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate (PubChem CID 10617443) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate
PubChem CID10617443
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate
SMILESCCCCN1CCC(COC(=O)c2c(OC)[nH]c3ccccc23)CC1
InChIInChI=1S/C20H28N2O3/c1-3-4-11-22-12-9-15(10-13-22)14-25-20(23)18-16-7-5-6-8-17(16)21-19(18)24-2/h5-8,15,21H,3-4,9-14H2,1-2H3
InChIKeyHXFKYMCEQIFGAA-UHFFFAOYSA-N
XLogP3.85
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate (CID 10617443) is (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate is CCCCN1CCC(COC(=O)c2c(OC)[nH]c3ccccc23)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate?
The InChIKey is HXFKYMCEQIFGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-4-11-22-12-9-15(10-13-22)14-25-20(23)18-16-7-5-6-8-17(16)21-19(18)24-2/h5-8,15,21H,3-4,9-14H2,1-2H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate?
(1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 2-methoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 10617443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).