3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid

C28H23N3O5 — CID 10277559

IUPAC3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)C(=O)Nc3cc4ccccc4[nH]3)ccc12
InChIInChI=1S/C28H23N3O5/c32-25(28(35)31-26-12-18-8-4-5-9-23(18)30-26)16-36-19-10-11-20-22(15-29-24(20)13-19)21(14-27(33)34)17-6-2-1-3-7-17/h1-13,15,21,29-30H,14,16H2,(H,31,35)(H,33,34)
InChIKeyJIIPCSYTJUENLR-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.84
Rot. Bonds9

About 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid

3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid (PubChem CID 10277559) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
PubChem CID10277559
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)C(=O)Nc3cc4ccccc4[nH]3)ccc12
InChIInChI=1S/C28H23N3O5/c32-25(28(35)31-26-12-18-8-4-5-9-23(18)30-26)16-36-19-10-11-20-22(15-29-24(20)13-19)21(14-27(33)34)17-6-2-1-3-7-17/h1-13,15,21,29-30H,14,16H2,(H,31,35)(H,33,34)
InChIKeyJIIPCSYTJUENLR-UHFFFAOYSA-N
XLogP4.84
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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
2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
CID 22714548
3-phenyl-3-[5-[3-(pyridin-2-ylamino)butoxy]-1H-indol-3-yl]propanoic acid
CID 10113462
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
3-(4-methoxycarbonylphenyl)-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 22714470
2-(4-chlorophenoxy)-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 35129896
2-(4-chloro-3-methylphenoxy)-N-[2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 17014631
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 35129958
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-naphthalen-2-ylpropan-1-one
CID 126715490
3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1H-indol-3-yl]-3-(4-fluorophenyl)propanoic acid
CID 22714445
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 35129166
2-(4-chlorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014563

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid (CID 10277559) is 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)C(=O)Nc3cc4ccccc4[nH]3)ccc12.
What is the InChIKey of 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid?
The InChIKey is JIIPCSYTJUENLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c32-25(28(35)31-26-12-18-8-4-5-9-23(18)30-26)16-36-19-10-11-20-22(15-29-24(20)13-19)21(14-27(33)34)17-6-2-1-3-7-17/h1-13,15,21,29-30H,14,16H2,(H,31,35)(H,33,34).
What are the key properties of 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid?
3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid has a molecular weight of 481.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1H-indol-2-ylamino)-2,3-dioxopropoxy]-1H-indol-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 10277559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).