2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C28H34N2O5 — CID 10140544

IUPAC2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3COCCO3)c3ccccc23)CC1
InChIInChI=1S/C28H34N2O5/c31-28(32)24-6-2-4-8-27(24)35-16-15-29-12-9-21(10-13-29)25-19-30(26-7-3-1-5-23(25)26)14-11-22-20-33-17-18-34-22/h1-8,19,21-22H,9-18,20H2,(H,31,32)
InChIKeyJRLPSHCJZZHNLN-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.40
Rot. Bonds9

About 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10140544) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10140544
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3COCCO3)c3ccccc23)CC1
InChIInChI=1S/C28H34N2O5/c31-28(32)24-6-2-4-8-27(24)35-16-15-29-12-9-21(10-13-29)25-19-30(26-7-3-1-5-23(25)26)14-11-22-20-33-17-18-34-22/h1-8,19,21-22H,9-18,20H2,(H,31,32)
InChIKeyJRLPSHCJZZHNLN-UHFFFAOYSA-N
XLogP4.40
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10140544) is 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3COCCO3)c3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is JRLPSHCJZZHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c31-28(32)24-6-2-4-8-27(24)35-16-15-29-12-9-21(10-13-29)25-19-30(26-7-3-1-5-23(25)26)14-11-22-20-33-17-18-34-22/h1-8,19,21-22H,9-18,20H2,(H,31,32).
What are the key properties of 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-[2-(1,4-dioxan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10140544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).