N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide

C24H22BrN3O2 — CID 137630305

IUPACN-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
SMILESCC1=CC(=CC=C1)CC2=NNC3=CC(=C(C=C32)C(=O)N(C)CC4=CC=CC=C4Br)O
InChIInChI=1S/C24H22BrN3O2/c1-15-6-5-7-16(10-15)11-21-18-12-19(23(29)13-22(18)27-26-21)24(30)28(2)14-17-8-3-4-9-20(17)25/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
InChIKeyJEQKKBLDCUBLCH-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.70
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide

N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide (PubChem CID 137630305) has the molecular formula C24H22BrN3O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
PubChem CID137630305
Molecular FormulaC24H22BrN3O2
Molecular Weight464.40 g/mol
Exact Mass463.09
IUPAC NameN-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
SMILESCC1=CC(=CC=C1)CC2=NNC3=CC(=C(C=C32)C(=O)N(C)CC4=CC=CC=C4Br)O
InChIInChI=1S/C24H22BrN3O2/c1-15-6-5-7-16(10-15)11-21-18-12-19(23(29)13-22(18)27-26-21)24(30)28(2)14-17-8-3-4-9-20(17)25/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
InChIKeyJEQKKBLDCUBLCH-UHFFFAOYSA-N
XLogP5.70
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity591

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide (CID 137630305) is N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide is CC1=CC(=CC=C1)CC2=NNC3=CC(=C(C=C32)C(=O)N(C)CC4=CC=CC=C4Br)O.
What is the InChIKey of N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide?
The InChIKey is JEQKKBLDCUBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O2/c1-15-6-5-7-16(10-15)11-21-18-12-19(23(29)13-22(18)27-26-21)24(30)28(2)14-17-8-3-4-9-20(17)25/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27).
What are the key properties of N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide?
N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 137630305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).