4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid

C20H22N2O2 — CID 4702170

IUPAC4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid
SMILESCC(C)c1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)O)c2c1
InChIInChI=1S/C20H22N2O2/c1-13(2)14-9-10-17-16(12-14)15(6-5-8-19(23)24)20(22-17)18-7-3-4-11-21-18/h3-4,7,9-13,22H,5-6,8H2,1-2H3,(H,23,24)
InChIKeyRJPGRLXIOBMZHB-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.76
Rot. Bonds6

About 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid

4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid (PubChem CID 4702170) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid
PubChem CID4702170
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid
SMILESCC(C)c1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)O)c2c1
InChIInChI=1S/C20H22N2O2/c1-13(2)14-9-10-17-16(12-14)15(6-5-8-19(23)24)20(22-17)18-7-3-4-11-21-18/h3-4,7,9-13,22H,5-6,8H2,1-2H3,(H,23,24)
InChIKeyRJPGRLXIOBMZHB-UHFFFAOYSA-N
XLogP4.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid (CID 4702170) is 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid is CC(C)c1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)O)c2c1.
What is the InChIKey of 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
The InChIKey is RJPGRLXIOBMZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13(2)14-9-10-17-16(12-14)15(6-5-8-19(23)24)20(22-17)18-7-3-4-11-21-18/h3-4,7,9-13,22H,5-6,8H2,1-2H3,(H,23,24).
What are the key properties of 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-yl-2-pyridin-2-yl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 4702170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).