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

C23H33ClN2O3 — CID 10835943

IUPAC(1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate
SMILESCCCCN1CCC(COC(=O)c2c(OCCCCCl)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H33ClN2O3/c1-2-3-13-26-14-10-18(11-15-26)17-29-23(27)21-19-8-4-5-9-20(19)25-22(21)28-16-7-6-12-24/h4-5,8-9,18,25H,2-3,6-7,10-17H2,1H3
InChIKeyVRLCKMXKAZUWFV-UHFFFAOYSA-N
MW420.98 g/mol
LogP5.23
Rot. Bonds11

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

(1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate (PubChem CID 10835943) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate
PubChem CID10835943
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name(1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate
SMILESCCCCN1CCC(COC(=O)c2c(OCCCCCl)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H33ClN2O3/c1-2-3-13-26-14-10-18(11-15-26)17-29-23(27)21-19-8-4-5-9-20(19)25-22(21)28-16-7-6-12-24/h4-5,8-9,18,25H,2-3,6-7,10-17H2,1H3
InChIKeyVRLCKMXKAZUWFV-UHFFFAOYSA-N
XLogP5.23
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate (CID 10835943) is (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate is CCCCN1CCC(COC(=O)c2c(OCCCCCl)[nH]c3ccccc23)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate?
The InChIKey is VRLCKMXKAZUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-2-3-13-26-14-10-18(11-15-26)17-29-23(27)21-19-8-4-5-9-20(19)25-22(21)28-16-7-6-12-24/h4-5,8-9,18,25H,2-3,6-7,10-17H2,1H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate?
(1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate has a molecular weight of 420.98 g/mol, XLogP of 5.23, 11 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-(4-chlorobutoxy)-1H-indole-3-carboxylate is sourced from PubChem (CID 10835943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).