(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid

C30H25N3O5 — CID 53326051

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H25N3O5/c34-28(24-17-32-26-8-4-2-6-23(24)26)14-11-19-9-12-21(13-10-19)38-18-29(35)33-27(30(36)37)15-20-16-31-25-7-3-1-5-22(20)25/h1-14,16-17,27,31-32H,15,18H2,(H,33,35)(H,36,37)/b14-11+/t27-/m0/s1
InChIKeySJDNDYMANBSMJL-SHEYNDHISA-N
MW507.55 g/mol
LogP4.74
Rot. Bonds10

About (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid (PubChem CID 53326051) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid
PubChem CID53326051
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H25N3O5/c34-28(24-17-32-26-8-4-2-6-23(24)26)14-11-19-9-12-21(13-10-19)38-18-29(35)33-27(30(36)37)15-20-16-31-25-7-3-1-5-22(20)25/h1-14,16-17,27,31-32H,15,18H2,(H,33,35)(H,36,37)/b14-11+/t27-/m0/s1
InChIKeySJDNDYMANBSMJL-SHEYNDHISA-N
XLogP4.74
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid (CID 53326051) is (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid is O=C(COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid?
The InChIKey is SJDNDYMANBSMJL-SHEYNDHISA-N. The full InChI is InChI=1S/C30H25N3O5/c34-28(24-17-32-26-8-4-2-6-23(24)26)14-11-19-9-12-21(13-10-19)38-18-29(35)33-27(30(36)37)15-20-16-31-25-7-3-1-5-22(20)25/h1-14,16-17,27,31-32H,15,18H2,(H,33,35)(H,36,37)/b14-11+/t27-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid has a molecular weight of 507.55 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 53326051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).