3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole

C26H25N3O4S — CID 68532734

IUPAC3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole
SMILESCCN(CC)C(=O)C(=O)c1c[nH]c2ccc(N(c3ccc(-c4ccccc4)cc3)S(=O)O)cc12
InChIInChI=1S/C26H25N3O4S/c1-3-28(4-2)26(31)25(30)23-17-27-24-15-14-21(16-22(23)24)29(34(32)33)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,27H,3-4H2,1-2H3,(H,32,33)
InChIKeyAXOIIADPOFPGLK-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.16
Rot. Bonds8

About 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole

3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole (PubChem CID 68532734) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole.

Molecular Properties

Compound Name3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole
PubChem CID68532734
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole
SMILESCCN(CC)C(=O)C(=O)c1c[nH]c2ccc(N(c3ccc(-c4ccccc4)cc3)S(=O)O)cc12
InChIInChI=1S/C26H25N3O4S/c1-3-28(4-2)26(31)25(30)23-17-27-24-15-14-21(16-22(23)24)29(34(32)33)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,27H,3-4H2,1-2H3,(H,32,33)
InChIKeyAXOIIADPOFPGLK-UHFFFAOYSA-N
XLogP5.16
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(1H-indol-3-yl)-2-oxo-N-prop-2-enylacetamide
CID 18884826
N-benzyl-2-(6-chloro-1H-indol-3-yl)-N-ethyl-2-oxoacetamide
CID 113208765
5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 82297777
2-[ethyl-(4-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 61021751
1-[5-(dimethylamino)-1H-indol-3-yl]ethanone
CID 82397112
2-[5-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 131953217
N,N-diethyl-5-methoxy-1H-indole-3-carboxamide
CID 91755801
2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
CID 68693134
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
methyl 2-[(5-amino-1H-indole-3-carbonyl)-ethylamino]acetate
CID 63116714
5-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-1H-indole-3-carboxamide
CID 79383870
2-(5-tert-butyl-1H-indol-3-yl)-2-oxoacetic acid
CID 82497815

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole?
The IUPAC name of 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole (CID 68532734) is 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole.
What is the SMILES notation for 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole?
The canonical SMILES for 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole is CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(N(c3ccc(-c4ccccc4)cc3)S(=O)O)cc12.
What is the InChIKey of 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole?
The InChIKey is AXOIIADPOFPGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-3-28(4-2)26(31)25(30)23-17-27-24-15-14-21(16-22(23)24)29(34(32)33)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,27H,3-4H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole?
3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole has a molecular weight of 475.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-2-oxoacetyl]-5-(4-phenyl-N-sulfinoanilino)-1H-indole is sourced from PubChem (CID 68532734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).