1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone

C23H25N3O5S — CID 18563618

IUPAC1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C23H25N3O5S/c27-23(24-12-5-1-2-6-13-24)16-25-15-22(20-10-3-4-11-21(20)25)32(30,31)17-18-8-7-9-19(14-18)26(28)29/h3-4,7-11,14-15H,1-2,5-6,12-13,16-17H2
InChIKeyONPULFYVHCNNNK-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.93
Rot. Bonds6

About 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone (PubChem CID 18563618) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
PubChem CID18563618
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
SMILESO=C(Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C23H25N3O5S/c27-23(24-12-5-1-2-6-13-24)16-25-15-22(20-10-3-4-11-21(20)25)32(30,31)17-18-8-7-9-19(14-18)26(28)29/h3-4,7-11,14-15H,1-2,5-6,12-13,16-17H2
InChIKeyONPULFYVHCNNNK-UHFFFAOYSA-N
XLogP3.93
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.93
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-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16834547
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
N-benzyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563448
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
CID 18563458
1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
CID 16935724
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18563610

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone (CID 18563618) is 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone is O=C(Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone?
The InChIKey is ONPULFYVHCNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-23(24-12-5-1-2-6-13-24)16-25-15-22(20-10-3-4-11-21(20)25)32(30,31)17-18-8-7-9-19(14-18)26(28)29/h3-4,7-11,14-15H,1-2,5-6,12-13,16-17H2.
What are the key properties of 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone has a molecular weight of 455.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone is sourced from PubChem (CID 18563618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).