N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide

C30H31BrN6O6SSi — CID 168727972

IUPACN-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide
SMILESC[Si](C)(C)CCOCn1nc(-c2cnco2)c2cc(N(C3CCc4cc(Br)cnc43)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C30H31BrN6O6SSi/c1-45(2,3)13-12-42-19-35-24-11-9-22(15-23(24)30(34-35)27-17-32-18-43-27)36(26-10-8-20-14-21(31)16-33-29(20)26)44(40,41)28-7-5-4-6-25(28)37(38)39/h4-7,9,11,14-18,26H,8,10,12-13,19H2,1-3H3
InChIKeyNYKMXKHSFLQEIF-UHFFFAOYSA-N
MW711.67 g/mol
LogP6.95
Rot. Bonds11

About N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide

N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide (PubChem CID 168727972) has the molecular formula C30H31BrN6O6SSi and a molecular weight of 711.67 g/mol. Its IUPAC name is N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide
PubChem CID168727972
Molecular FormulaC30H31BrN6O6SSi
Molecular Weight711.67 g/mol
Exact Mass710.10
IUPAC NameN-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide
SMILESC[Si](C)(C)CCOCn1nc(-c2cnco2)c2cc(N(C3CCc4cc(Br)cnc43)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C30H31BrN6O6SSi/c1-45(2,3)13-12-42-19-35-24-11-9-22(15-23(24)30(34-35)27-17-32-18-43-27)36(26-10-8-20-14-21(31)16-33-29(20)26)44(40,41)28-7-5-4-6-25(28)37(38)39/h4-7,9,11,14-18,26H,8,10,12-13,19H2,1-3H3
InChIKeyNYKMXKHSFLQEIF-UHFFFAOYSA-N
XLogP6.95
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 168727968
2-[[5-bromo-3-(2-methyl-1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 168727886
trimethyl-[2-[(5-nitro-3-pyridin-4-ylindazol-1-yl)methoxy]ethyl]silane
CID 68672964
2-[[6-bromo-3-[5-cyclopropylsulfonyl-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155665193
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 156694530
trimethyl-[2-[[3-(3-nitrophenyl)indazol-1-yl]methoxy]ethyl]silane
CID 175982890
N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127735
2-[(5-bromo-3-cyclopropylpyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 71562636
N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127582
trimethyl-[2-[(7-nitroindazol-1-yl)methoxy]ethyl]silane
CID 171502060
2-[[3-(1-ethoxyethenyl)-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155574757
N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127905

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide (CID 168727972) is N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide is C[Si](C)(C)CCOCn1nc(-c2cnco2)c2cc(N(C3CCc4cc(Br)cnc43)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide?
The InChIKey is NYKMXKHSFLQEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN6O6SSi/c1-45(2,3)13-12-42-19-35-24-11-9-22(15-23(24)30(34-35)27-17-32-18-43-27)36(26-10-8-20-14-21(31)16-33-29(20)26)44(40,41)28-7-5-4-6-25(28)37(38)39/h4-7,9,11,14-18,26H,8,10,12-13,19H2,1-3H3.
What are the key properties of N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide?
N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide has a molecular weight of 711.67 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-nitro-N-[3-(1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 168727972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).