5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid

C18H21ClN2O3 — CID 3618818

IUPAC5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCC1CC(C)CN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C18H21ClN2O3/c1-10-5-11(2)9-21(8-10)16(22)7-14-13-6-12(19)3-4-15(13)20-17(14)18(23)24/h3-4,6,10-11,20H,5,7-9H2,1-2H3,(H,23,24)
InChIKeyQYPHOIYMMDYWFE-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.57
Rot. Bonds3

About 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3618818) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3618818
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCC1CC(C)CN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C18H21ClN2O3/c1-10-5-11(2)9-21(8-10)16(22)7-14-13-6-12(19)3-4-15(13)20-17(14)18(23)24/h3-4,6,10-11,20H,5,7-9H2,1-2H3,(H,23,24)
InChIKeyQYPHOIYMMDYWFE-UHFFFAOYSA-N
XLogP3.57
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3618818) is 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid is CC1CC(C)CN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is QYPHOIYMMDYWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-10-5-11(2)9-21(8-10)16(22)7-14-13-6-12(19)3-4-15(13)20-17(14)18(23)24/h3-4,6,10-11,20H,5,7-9H2,1-2H3,(H,23,24).
What are the key properties of 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 348.83 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3618818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).