3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid

C26H27N3O2 — CID 68523179

IUPAC3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCN(C)c1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)nc1
InChIInChI=1S/C26H27N3O2/c1-28(2)22-12-14-25(27-17-22)29-18-21(11-8-19-6-4-3-5-7-19)23-16-20(9-13-24(23)29)10-15-26(30)31/h3-7,9,12-14,16-18H,8,10-11,15H2,1-2H3,(H,30,31)
InChIKeyBFVOEOCWDKSKSY-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.89
Rot. Bonds8

About 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid

3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68523179) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID68523179
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCN(C)c1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)nc1
InChIInChI=1S/C26H27N3O2/c1-28(2)22-12-14-25(27-17-22)29-18-21(11-8-19-6-4-3-5-7-19)23-16-20(9-13-24(23)29)10-15-26(30)31/h3-7,9,12-14,16-18H,8,10-11,15H2,1-2H3,(H,30,31)
InChIKeyBFVOEOCWDKSKSY-UHFFFAOYSA-N
XLogP4.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68523179) is 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is CN(C)c1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)nc1.
What is the InChIKey of 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is BFVOEOCWDKSKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-28(2)22-12-14-25(27-17-22)29-18-21(11-8-19-6-4-3-5-7-19)23-16-20(9-13-24(23)29)10-15-26(30)31/h3-7,9,12-14,16-18H,8,10-11,15H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 413.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68523179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).