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

C24H21N3O4 — CID 135567433

IUPACN-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide
SMILESCc1cccc(Cc2[nH]nc3cc(O)c(C(=O)N(C)c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
InChIKeyYXZVBNOPBJFEOP-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.17
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide (PubChem CID 135567433) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide
PubChem CID135567433
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide
SMILESCc1cccc(Cc2[nH]nc3cc(O)c(C(=O)N(C)c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
InChIKeyYXZVBNOPBJFEOP-UHFFFAOYSA-N
XLogP4.17
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide (CID 135567433) is N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide is Cc1cccc(Cc2[nH]nc3cc(O)c(C(=O)N(C)c4ccc5c(c4)OCO5)cc23)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide?
The InChIKey is YXZVBNOPBJFEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 135567433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).