3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid

C26H27N3O3 — CID 10113462

IUPAC3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid
SMILESCC(CCOc1ccc2[nH]cc(C(CC(=O)O)c3ccccc3)c2c1)Nc1ccccn1
InChIInChI=1S/C26H27N3O3/c1-18(29-25-9-5-6-13-27-25)12-14-32-20-10-11-24-22(15-20)23(17-28-24)21(16-26(30)31)19-7-3-2-4-8-19/h2-11,13,15,17-18,21,28H,12,14,16H2,1H3,(H,27,29)(H,30,31)
InChIKeyFOHIUXHZMSTHID-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.44
Rot. Bonds10

About 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid

3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid (PubChem CID 10113462) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid
PubChem CID10113462
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid
SMILESCC(CCOc1ccc2[nH]cc(C(CC(=O)O)c3ccccc3)c2c1)Nc1ccccn1
InChIInChI=1S/C26H27N3O3/c1-18(29-25-9-5-6-13-27-25)12-14-32-20-10-11-24-22(15-20)23(17-28-24)21(16-26(30)31)19-7-3-2-4-8-19/h2-11,13,15,17-18,21,28H,12,14,16H2,1H3,(H,27,29)(H,30,31)
InChIKeyFOHIUXHZMSTHID-UHFFFAOYSA-N
XLogP5.44
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 22714470
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
(3R)-1,3-diphenyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 50901902
3-(5-methoxy-1H-indol-3-yl)-3-phenylpropan-1-ol
CID 177308406
2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
CID 22714548
3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
CID 10277559
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
3-[6-[3-(1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(2-methylphenyl)propanoic acid
CID 22714539
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 35129958
3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
CID 22714445
N-benzyl-3-(5-methoxy-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83284963

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid (CID 10113462) is 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid is CC(CCOc1ccc2[nH]cc(C(CC(=O)O)c3ccccc3)c2c1)Nc1ccccn1.
What is the InChIKey of 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid?
The InChIKey is FOHIUXHZMSTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18(29-25-9-5-6-13-27-25)12-14-32-20-10-11-24-22(15-20)23(17-28-24)21(16-26(30)31)19-7-3-2-4-8-19/h2-11,13,15,17-18,21,28H,12,14,16H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid?
3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 10113462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).