(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid

C30H24N2O3 — CID 71514449

IUPAC(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid
SMILESO=C(O)/C(Cc1c[nH]c2ccccc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2O3/c33-29(34)28(20-22-21-31-27-19-11-10-18-26(22)27)32-35-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,21,31H,20H2,(H,33,34)/b32-28+
InChIKeyGCFIQKVDEBUVNY-VEWQFJOQSA-N
MW460.53 g/mol
LogP6.16
Rot. Bonds8

About (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid

(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid (PubChem CID 71514449) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid
PubChem CID71514449
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid
SMILESO=C(O)/C(Cc1c[nH]c2ccccc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2O3/c33-29(34)28(20-22-21-31-27-19-11-10-18-26(22)27)32-35-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,21,31H,20H2,(H,33,34)/b32-28+
InChIKeyGCFIQKVDEBUVNY-VEWQFJOQSA-N
XLogP6.16
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 87710053
CID 87710053
(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
CID 71512865
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
CID 71513099
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
3-hydroxyimino-4-(1H-indol-3-yl)butan-2-one
CID 130005249
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
[2-(1H-indol-3-yl)acetyl] butanoate
CID 175230662
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
CID 102484724

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid?
The IUPAC name of (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid (CID 71514449) is (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid?
The canonical SMILES for (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid is O=C(O)/C(Cc1c[nH]c2ccccc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid?
The InChIKey is GCFIQKVDEBUVNY-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H24N2O3/c33-29(34)28(20-22-21-31-27-19-11-10-18-26(22)27)32-35-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,21,31H,20H2,(H,33,34)/b32-28+.
What are the key properties of (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid?
(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid has a molecular weight of 460.53 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid is sourced from PubChem (CID 71514449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).