2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C29H31N3O3 — CID 10298838

IUPAC2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccccn3)c3ccccc23)CC1
InChIInChI=1S/C29H31N3O3/c33-29(34)25-9-2-4-11-28(25)35-20-19-31-16-12-22(13-17-31)26-21-32(27-10-3-1-8-24(26)27)18-14-23-7-5-6-15-30-23/h1-11,15,21-22H,12-14,16-20H2,(H,33,34)
InChIKeyWXXKRBPWFRHICR-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.24
Rot. Bonds9

About 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10298838) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10298838
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccccn3)c3ccccc23)CC1
InChIInChI=1S/C29H31N3O3/c33-29(34)25-9-2-4-11-28(25)35-20-19-31-16-12-22(13-17-31)26-21-32(27-10-3-1-8-24(26)27)18-14-23-7-5-6-15-30-23/h1-11,15,21-22H,12-14,16-20H2,(H,33,34)
InChIKeyWXXKRBPWFRHICR-UHFFFAOYSA-N
XLogP5.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10298838) is 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccccn3)c3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is WXXKRBPWFRHICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-29(34)25-9-2-4-11-28(25)35-20-19-31-16-12-22(13-17-31)26-21-32(27-10-3-1-8-24(26)27)18-14-23-7-5-6-15-30-23/h1-11,15,21-22H,12-14,16-20H2,(H,33,34).
What are the key properties of 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-pyridin-2-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10298838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).