1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium

C34H32N3O7+ — CID 142492737

IUPAC1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium
SMILESO=C(Cc1c[nH]c2ccccc12)OCC([OH2+])C(COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H31N3O7/c38-30(19-42-32(39)13-21-16-35-27-10-4-1-7-24(21)27)31(44-34(41)15-23-18-37-29-12-6-3-9-26(23)29)20-43-33(40)14-22-17-36-28-11-5-2-8-25(22)28/h1-12,16-18,30-31,35-38H,13-15,19-20H2/p+1
InChIKeyKIZMFURGVQVZCD-UHFFFAOYSA-O
MW594.64 g/mol
LogP4.25
Rot. Bonds12

About 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium

1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium (PubChem CID 142492737) has the molecular formula C34H32N3O7+ and a molecular weight of 594.64 g/mol. Its IUPAC name is 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium.

Molecular Properties

Compound Name1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium
PubChem CID142492737
Molecular FormulaC34H32N3O7+
Molecular Weight594.64 g/mol
Exact Mass594.22
IUPAC Name1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium
SMILESO=C(Cc1c[nH]c2ccccc12)OCC([OH2+])C(COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H31N3O7/c38-30(19-42-32(39)13-21-16-35-27-10-4-1-7-24(21)27)31(44-34(41)15-23-18-37-29-12-6-3-9-26(23)29)20-43-33(40)14-22-17-36-28-11-5-2-8-25(22)28/h1-12,16-18,30-31,35-38H,13-15,19-20H2/p+1
InChIKeyKIZMFURGVQVZCD-UHFFFAOYSA-O
XLogP4.25
TPSA149.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl 2-(1H-indol-3-yl)acetate
CID 146458063
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 40616153
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
(2-fluorophenyl)methyl 2-(1H-indol-3-yl)acetate
CID 7665649
[(1S)-1-(4-fluorophenyl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7663759
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7664829
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960222
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
CID 87710053
CID 87710053
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 9113975

Frequently Asked Questions

What is the IUPAC name of 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium?
The IUPAC name of 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium (CID 142492737) is 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium.
What is the SMILES notation for 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium?
The canonical SMILES for 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium is O=C(Cc1c[nH]c2ccccc12)OCC([OH2+])C(COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium?
The InChIKey is KIZMFURGVQVZCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H31N3O7/c38-30(19-42-32(39)13-21-16-35-27-10-4-1-7-24(21)27)31(44-34(41)15-23-18-37-29-12-6-3-9-26(23)29)20-43-33(40)14-22-17-36-28-11-5-2-8-25(22)28/h1-12,16-18,30-31,35-38H,13-15,19-20H2/p+1.
What are the key properties of 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium?
1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium has a molecular weight of 594.64 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butan-2-yloxidanium is sourced from PubChem (CID 142492737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).