N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide

C23H28BrN5O4S — CID 123575582

IUPACN-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide
SMILESCNC(O)c1c2cc(C3CC3)c(N(CCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C23H28BrN5O4S/c1-14(30)26-10-11-28(34(3,32)33)21-13-20-19(12-18(21)15-4-5-15)22(23(31)25-2)29(27-20)17-8-6-16(24)7-9-17/h6-9,12-13,15,23,25,31H,4-5,10-11H2,1-3H3,(H,26,30)
InChIKeyYJOPEVCIYJPEIK-UHFFFAOYSA-N
MW550.48 g/mol
LogP2.78
Rot. Bonds9

About N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide

N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide (PubChem CID 123575582) has the molecular formula C23H28BrN5O4S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide
PubChem CID123575582
Molecular FormulaC23H28BrN5O4S
Molecular Weight550.48 g/mol
Exact Mass549.10
IUPAC NameN-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide
SMILESCNC(O)c1c2cc(C3CC3)c(N(CCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C23H28BrN5O4S/c1-14(30)26-10-11-28(34(3,32)33)21-13-20-19(12-18(21)15-4-5-15)22(23(31)25-2)29(27-20)17-8-6-16(24)7-9-17/h6-9,12-13,15,23,25,31H,4-5,10-11H2,1-3H3,(H,26,30)
InChIKeyYJOPEVCIYJPEIK-UHFFFAOYSA-N
XLogP2.78
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]indazole-3-carboxamide
CID 56962453
2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 69250184
tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
CID 67962379
6-[2-bromoethyl(methylsulfonyl)amino]-2-(4-chlorophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide
CID 86699003
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 56962854
6-[3-(cyclopropanecarbonylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)indazole-3-carboxamide
CID 69252324
1-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propan-2-ylcarbamoyl cyclopentanecarboxylate
CID 87428229
2-(4-chlorophenyl)-5-cyclopropyl-6-[2-(3-hydroxyazetidin-1-yl)ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 71768584
6-[3-aminopropyl(methylsulfonyl)amino]-2-(4-bromophenyl)-5-cyclopropyl-N-methylindazole-3-carboxamide;2-(4-bromophenyl)-6-[3-(2-chloroethylcarbamoylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methylindazole-3-carboxamide;2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]indazole-3-carboxamide
CID 158795628
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
CID 56962929
5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 67512363
tert-butyl 3-[2-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]ethyl]azetidine-1-carboxylate
CID 71768611

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide (CID 123575582) is N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide is CNC(O)c1c2cc(C3CC3)c(N(CCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide?
The InChIKey is YJOPEVCIYJPEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O4S/c1-14(30)26-10-11-28(34(3,32)33)21-13-20-19(12-18(21)15-4-5-15)22(23(31)25-2)29(27-20)17-8-6-16(24)7-9-17/h6-9,12-13,15,23,25,31H,4-5,10-11H2,1-3H3,(H,26,30).
What are the key properties of N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide?
N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide has a molecular weight of 550.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromophenyl)-5-cyclopropyl-3-[hydroxy(methylamino)methyl]indazol-6-yl]-methylsulfonylamino]ethyl]acetamide is sourced from PubChem (CID 123575582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).