2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid

C25H27ClN2O4 — CID 54581516

IUPAC2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OCCN3CCCCC3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O4/c1-17-21(16-24(29)30)22-15-20(32-14-13-27-11-3-2-4-12-27)9-10-23(22)28(17)25(31)18-5-7-19(26)8-6-18/h5-10,15H,2-4,11-14,16H2,1H3,(H,29,30)
InChIKeyZEKVHVMLOHQNIF-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.78
Rot. Bonds7

About 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid (PubChem CID 54581516) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid
PubChem CID54581516
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OCCN3CCCCC3)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O4/c1-17-21(16-24(29)30)22-15-20(32-14-13-27-11-3-2-4-12-27)9-10-23(22)28(17)25(31)18-5-7-19(26)8-6-18/h5-10,15H,2-4,11-14,16H2,1H3,(H,29,30)
InChIKeyZEKVHVMLOHQNIF-UHFFFAOYSA-N
XLogP4.78
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid (CID 54581516) is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OCCN3CCCCC3)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid?
The InChIKey is ZEKVHVMLOHQNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-17-21(16-24(29)30)22-15-20(32-14-13-27-11-3-2-4-12-27)9-10-23(22)28(17)25(31)18-5-7-19(26)8-6-18/h5-10,15H,2-4,11-14,16H2,1H3,(H,29,30).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid has a molecular weight of 454.95 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(2-piperidin-1-ylethoxy)indol-3-yl]acetic acid is sourced from PubChem (CID 54581516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).