2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid

C25H21N3O8S — CID 90002127

IUPAC2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(OCc3ccccc3)c3[nH]c(C(=O)NNC(=O)C(=O)O)cc3c2)cc1
InChIInChI=1S/C25H21N3O8S/c1-37(33,34)19-9-7-17(8-10-19)36-18-11-16-12-20(23(29)27-28-24(30)25(31)32)26-22(16)21(13-18)35-14-15-5-3-2-4-6-15/h2-13,26H,14H2,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyTWUJUNMEBGANOO-UHFFFAOYSA-N
MW523.52 g/mol
LogP2.79
Rot. Bonds7

About 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid

2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid (PubChem CID 90002127) has the molecular formula C25H21N3O8S and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
PubChem CID90002127
Molecular FormulaC25H21N3O8S
Molecular Weight523.52 g/mol
Exact Mass523.10
IUPAC Name2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(OCc3ccccc3)c3[nH]c(C(=O)NNC(=O)C(=O)O)cc3c2)cc1
InChIInChI=1S/C25H21N3O8S/c1-37(33,34)19-9-7-17(8-10-19)36-18-11-16-12-20(23(29)27-28-24(30)25(31)32)26-22(16)21(13-18)35-14-15-5-3-2-4-6-15/h2-13,26H,14H2,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyTWUJUNMEBGANOO-UHFFFAOYSA-N
XLogP2.79
TPSA163.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbothioamide
CID 86652857
ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide
CID 161425003
ethyl 2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazole-5-carboxylate
CID 66897604
7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
CID 58237004
CID 66898263
CID 66898263
[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 58237081
4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenol
CID 170775302
N-(4-acetyl-2-phenoxy-5-phenylmethoxyphenyl)methanesulfonamide
CID 10549566
3-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]propane-1-sulfonic acid
CID 91307115
2-[4-phenylmethoxy-2-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
CID 11467559
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
CID 59514371

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid (CID 90002127) is 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid is CS(=O)(=O)c1ccc(Oc2cc(OCc3ccccc3)c3[nH]c(C(=O)NNC(=O)C(=O)O)cc3c2)cc1.
What is the InChIKey of 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
The InChIKey is TWUJUNMEBGANOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8S/c1-37(33,34)19-9-7-17(8-10-19)36-18-11-16-12-20(23(29)27-28-24(30)25(31)32)26-22(16)21(13-18)35-14-15-5-3-2-4-6-15/h2-13,26H,14H2,1H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid?
2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid has a molecular weight of 523.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-methylsulfonylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetic acid is sourced from PubChem (CID 90002127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).