2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid

C25H21N3O5 — CID 71571942

IUPAC2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)c2ccccc12
InChIInChI=1S/C25H21N3O5/c29-24(30)14-20-19-3-1-2-4-21(19)28(27-20)15-16-5-8-18(9-6-16)26-25(31)17-7-10-22-23(13-17)33-12-11-32-22/h1-10,13H,11-12,14-15H2,(H,26,31)(H,29,30)
InChIKeyJCNGIROBOIDXLK-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.74
Rot. Bonds6

About 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid

2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid (PubChem CID 71571942) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid
PubChem CID71571942
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)c2ccccc12
InChIInChI=1S/C25H21N3O5/c29-24(30)14-20-19-3-1-2-4-21(19)28(27-20)15-16-5-8-18(9-6-16)26-25(31)17-7-10-22-23(13-17)33-12-11-32-22/h1-10,13H,11-12,14-15H2,(H,26,31)(H,29,30)
InChIKeyJCNGIROBOIDXLK-UHFFFAOYSA-N
XLogP3.74
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid with MolForge

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Related Compounds

N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111501
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46616697
N-(1,3-benzodioxol-5-yl)-1-[2-[4-(morpholine-4-carbonyl)phenyl]ethyl]indazole-3-carboxamide
CID 59606921
1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylphenyl)indazole-3-carboxamide
CID 68639909
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
N-[1-[[4-(morpholine-4-carbonyl)phenyl]methyl]indazol-3-yl]benzamide
CID 126472377
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1338039

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid (CID 71571942) is 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid is O=C(O)Cc1nn(Cc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid?
The InChIKey is JCNGIROBOIDXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-24(30)14-20-19-3-1-2-4-21(19)28(27-20)15-16-5-8-18(9-6-16)26-25(31)17-7-10-22-23(13-17)33-12-11-32-22/h1-10,13H,11-12,14-15H2,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid?
2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid has a molecular weight of 443.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid is sourced from PubChem (CID 71571942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).