2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide

C23H27BrN4O3S2 — CID 67512516

IUPAC2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCSC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C23H27BrN4O3S2/c1-25-23(29)22-19-13-18(15-5-6-15)21(27(33(3,30)31)11-4-12-32-2)14-20(19)26-28(22)17-9-7-16(24)8-10-17/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,29)
InChIKeyCWLCKBBMTUZKTH-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.54
Rot. Bonds9

About 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide

2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide (PubChem CID 67512516) has the molecular formula C23H27BrN4O3S2 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide
PubChem CID67512516
Molecular FormulaC23H27BrN4O3S2
Molecular Weight551.53 g/mol
Exact Mass550.07
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCSC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C23H27BrN4O3S2/c1-25-23(29)22-19-13-18(15-5-6-15)21(27(33(3,30)31)11-4-12-32-2)14-20(19)26-28(22)17-9-7-16(24)8-10-17/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,29)
InChIKeyCWLCKBBMTUZKTH-UHFFFAOYSA-N
XLogP4.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide (CID 67512516) is 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCSC)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide?
The InChIKey is CWLCKBBMTUZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S2/c1-25-23(29)22-19-13-18(15-5-6-15)21(27(33(3,30)31)11-4-12-32-2)14-20(19)26-28(22)17-9-7-16(24)8-10-17/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,29).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-methylsulfanylpropyl(methylsulfonyl)amino]indazole-3-carboxamide is sourced from PubChem (CID 67512516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).