3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid

C26H24N2O3 — CID 72722031

IUPAC3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid
SMILESCOc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12
InChIInChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30)
InChIKeyXQDGPJKJSHQJFB-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.73
Rot. Bonds7

About 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid

3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid (PubChem CID 72722031) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid
PubChem CID72722031
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid
SMILESCOc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12
InChIInChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30)
InChIKeyXQDGPJKJSHQJFB-UHFFFAOYSA-N
XLogP5.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid?
The IUPAC name of 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid (CID 72722031) is 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid is COc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12.
What is the InChIKey of 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid?
The InChIKey is XQDGPJKJSHQJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30).
What are the key properties of 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid?
3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(3-methoxy-4-pyridinyl)-2-phenylindol-1-yl]propanoic acid is sourced from PubChem (CID 72722031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).