1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C21H21N3O6S — CID 4844076

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6S/c1-14-21(16-6-2-3-7-17(16)22-14)19(25)13-30-20-9-8-15(12-18(20)24(26)27)31(28,29)23-10-4-5-11-23/h2-3,6-9,12,22H,4-5,10-11,13H2,1H3
InChIKeyCHVWHPWXJIKDJK-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.43
Rot. Bonds7

About 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 4844076) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID4844076
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6S/c1-14-21(16-6-2-3-7-17(16)22-14)19(25)13-30-20-9-8-15(12-18(20)24(26)27)31(28,29)23-10-4-5-11-23/h2-3,6-9,12,22H,4-5,10-11,13H2,1H3
InChIKeyCHVWHPWXJIKDJK-UHFFFAOYSA-N
XLogP3.43
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
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'}

Analyze 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
CID 16958500
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528
1-(2-methyl-1H-indol-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885342
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
1-(2-methyl-1H-indol-3-yl)-2-(3-methyl-2-nitrophenoxy)ethanone
CID 112828312
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4821510
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4811910

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 4844076) is 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is Cc1[nH]c2ccccc2c1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is CHVWHPWXJIKDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-14-21(16-6-2-3-7-17(16)22-14)19(25)13-30-20-9-8-15(12-18(20)24(26)27)31(28,29)23-10-4-5-11-23/h2-3,6-9,12,22H,4-5,10-11,13H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 443.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 4844076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).