1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid

C23H25Cl2NO3 — CID 168922296

IUPAC1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
SMILESCc1c(OCc2c(Cl)cccc2Cl)ccc2c1CCC2N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H25Cl2NO3/c1-14-16-5-7-21(26-11-9-15(10-12-26)23(27)28)17(16)6-8-22(14)29-13-18-19(24)3-2-4-20(18)25/h2-4,6,8,15,21H,5,7,9-13H2,1H3,(H,27,28)
InChIKeyXAOISNKMMARJMH-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.66
Rot. Bonds5

About 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid

1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid (PubChem CID 168922296) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
PubChem CID168922296
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
SMILESCc1c(OCc2c(Cl)cccc2Cl)ccc2c1CCC2N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H25Cl2NO3/c1-14-16-5-7-21(26-11-9-15(10-12-26)23(27)28)17(16)6-8-22(14)29-13-18-19(24)3-2-4-20(18)25/h2-4,6,8,15,21H,5,7,9-13H2,1H3,(H,27,28)
InChIKeyXAOISNKMMARJMH-UHFFFAOYSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid (CID 168922296) is 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid is Cc1c(OCc2c(Cl)cccc2Cl)ccc2c1CCC2N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
The InChIKey is XAOISNKMMARJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-14-16-5-7-21(26-11-9-15(10-12-26)23(27)28)17(16)6-8-22(14)29-13-18-19(24)3-2-4-20(18)25/h2-4,6,8,15,21H,5,7,9-13H2,1H3,(H,27,28).
What are the key properties of 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?
1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid has a molecular weight of 434.36 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenyl)methoxy]-4-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168922296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).