2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid

C25H30N2O2 — CID 141032395

IUPAC2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
SMILESCC(C)CCn1cc(C2CCN(c3ccccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C25H30N2O2/c1-18(2)11-14-27-17-22(20-7-3-5-9-23(20)27)19-12-15-26(16-13-19)24-10-6-4-8-21(24)25(28)29/h3-10,17-19H,11-16H2,1-2H3,(H,28,29)
InChIKeyILAGFNNURMCAMN-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid

2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid (PubChem CID 141032395) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
PubChem CID141032395
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
SMILESCC(C)CCn1cc(C2CCN(c3ccccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C25H30N2O2/c1-18(2)11-14-27-17-22(20-7-3-5-9-23(20)27)19-12-15-26(16-13-19)24-10-6-4-8-21(24)25(28)29/h3-10,17-19H,11-16H2,1-2H3,(H,28,29)
InChIKeyILAGFNNURMCAMN-UHFFFAOYSA-N
XLogP5.77
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid (CID 141032395) is 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid is CC(C)CCn1cc(C2CCN(c3ccccc3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid?
The InChIKey is ILAGFNNURMCAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18(2)11-14-27-17-22(20-7-3-5-9-23(20)27)19-12-15-26(16-13-19)24-10-6-4-8-21(24)25(28)29/h3-10,17-19H,11-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid?
2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid has a molecular weight of 390.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 141032395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).