(4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate

C21H27ClN2O4 — CID 67818038

IUPAC(4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate
SMILESCCOC(=O)C1CCN(OC(=O)c2ccc3[nH]cc(CCCCCl)c3c2)CC1
InChIInChI=1S/C21H27ClN2O4/c1-2-27-20(25)15-8-11-24(12-9-15)28-21(26)16-6-7-19-18(13-16)17(14-23-19)5-3-4-10-22/h6-7,13-15,23H,2-5,8-12H2,1H3
InChIKeyKWKQLENNGDEEJA-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.08
Rot. Bonds8

About (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate

(4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate (PubChem CID 67818038) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate
PubChem CID67818038
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name(4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate
SMILESCCOC(=O)C1CCN(OC(=O)c2ccc3[nH]cc(CCCCCl)c3c2)CC1
InChIInChI=1S/C21H27ClN2O4/c1-2-27-20(25)15-8-11-24(12-9-15)28-21(26)16-6-7-19-18(13-16)17(14-23-19)5-3-4-10-22/h6-7,13-15,23H,2-5,8-12H2,1H3
InChIKeyKWKQLENNGDEEJA-UHFFFAOYSA-N
XLogP4.08
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
ethyl 1-(3-formyl-1H-indol-5-yl)piperidine-4-carboxylate
CID 83972080
ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
CID 125481963
3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 159793693
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate?
The IUPAC name of (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate (CID 67818038) is (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate?
The canonical SMILES for (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate is CCOC(=O)C1CCN(OC(=O)c2ccc3[nH]cc(CCCCCl)c3c2)CC1.
What is the InChIKey of (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate?
The InChIKey is KWKQLENNGDEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-2-27-20(25)15-8-11-24(12-9-15)28-21(26)16-6-7-19-18(13-16)17(14-23-19)5-3-4-10-22/h6-7,13-15,23H,2-5,8-12H2,1H3.
What are the key properties of (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate?
(4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate has a molecular weight of 406.91 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylpiperidin-1-yl) 3-(4-chlorobutyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 67818038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).