1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one

C22H23N3O7S — CID 16958500

IUPAC1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23N3O7S/c1-14-21(17-5-3-4-6-18(17)23-14)22(26)15(2)32-20-8-7-16(13-19(20)25(27)28)33(29,30)24-9-11-31-12-10-24/h3-8,13,15,23H,9-12H2,1-2H3
InChIKeyGTJIBRFARIXCQS-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.06
Rot. Bonds7

About 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one

1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one (PubChem CID 16958500) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
PubChem CID16958500
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23N3O7S/c1-14-21(17-5-3-4-6-18(17)23-14)22(26)15(2)32-20-8-7-16(13-19(20)25(27)28)33(29,30)24-9-11-31-12-10-24/h3-8,13,15,23H,9-12H2,1-2H3
InChIKeyGTJIBRFARIXCQS-UHFFFAOYSA-N
XLogP3.06
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methyl-1H-indol-3-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4844076
1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 42898646
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)-N-(phenylcarbamoyl)propanamide
CID 24567263
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2689721
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 4804836
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
(2S)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 40984857
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one (CID 16958500) is 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)C(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one?
The InChIKey is GTJIBRFARIXCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-14-21(17-5-3-4-6-18(17)23-14)22(26)15(2)32-20-8-7-16(13-19(20)25(27)28)33(29,30)24-9-11-31-12-10-24/h3-8,13,15,23H,9-12H2,1-2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one?
1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one has a molecular weight of 473.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 16958500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).