2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide

C23H27N3O5S — CID 16834547

IUPAC2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)C(C)C
InChIInChI=1S/C23H27N3O5S/c1-16(2)25(17(3)4)23(27)14-24-13-22(20-10-5-6-11-21(20)24)32(30,31)15-18-8-7-9-19(12-18)26(28)29/h5-13,16-17H,14-15H2,1-4H3
InChIKeyROUJSZNXCHXSCJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.17
Rot. Bonds8

About 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide

2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 16834547) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID16834547
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)C(C)C
InChIInChI=1S/C23H27N3O5S/c1-16(2)25(17(3)4)23(27)14-24-13-22(20-10-5-6-11-21(20)24)32(30,31)15-18-8-7-9-19(12-18)26(28)29/h5-13,16-17H,14-15H2,1-4H3
InChIKeyROUJSZNXCHXSCJ-UHFFFAOYSA-N
XLogP4.17
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
CID 18563618
N,N-diethyl-2-[3-[(4-nitrophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 16834477
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16834544
2-[3-[2-(N-methylanilino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563713
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560042
N-ethyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292283
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-ethyl-N-phenylacetamide
CID 20911211
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 30560046
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 20911230
2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 24891981
2-[3-[2-oxo-2-(propylamino)ethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18563709
2-[3-[(3-methylphenyl)methylsulfonyl]indol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 30292566

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide (CID 16834547) is 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)C(C)C.
What is the InChIKey of 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is ROUJSZNXCHXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-16(2)25(17(3)4)23(27)14-24-13-22(20-10-5-6-11-21(20)24)32(30,31)15-18-8-7-9-19(12-18)26(28)29/h5-13,16-17H,14-15H2,1-4H3.
What are the key properties of 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 16834547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).