(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone

C23H23N5O5S — CID 55438422

IUPAC(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H23N5O5S/c29-23(18-4-6-21(22(15-18)28(30)31)25-13-9-24-16-25)27-12-8-17-14-19(5-7-20(17)27)34(32,33)26-10-2-1-3-11-26/h4-7,9,13-16H,1-3,8,10-12H2
InChIKeyHJNQXOMRIQODMD-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.16
Rot. Bonds5

About (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone

(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 55438422) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
PubChem CID55438422
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H23N5O5S/c29-23(18-4-6-21(22(15-18)28(30)31)25-13-9-24-16-25)27-12-8-17-14-19(5-7-20(17)27)34(32,33)26-10-2-1-3-11-26/h4-7,9,13-16H,1-3,8,10-12H2
InChIKeyHJNQXOMRIQODMD-UHFFFAOYSA-N
XLogP3.16
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
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

2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46451835
(3-methoxyphenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17418564
(2-piperidin-1-yl-3-pyridinyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55759909
(2-fluoro-4-pyridinyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 52733546
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
1-[3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)phenyl]pyrrolidin-2-one
CID 55438632
[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
(3-chlorophenyl)-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17248252
[3-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1202064

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone (CID 55438422) is (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is HJNQXOMRIQODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c29-23(18-4-6-21(22(15-18)28(30)31)25-13-9-24-16-25)27-12-8-17-14-19(5-7-20(17)27)34(32,33)26-10-2-1-3-11-26/h4-7,9,13-16H,1-3,8,10-12H2.
What are the key properties of (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone?
(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 481.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 55438422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).