3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide

C18H16IN3O3 — CID 166358747

IUPAC3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide
SMILESCC1(CNC(=O)c2ccc3n[nH]c(I)c3c2)COc2ccccc2O1
InChIInChI=1S/C18H16IN3O3/c1-18(10-24-14-4-2-3-5-15(14)25-18)9-20-17(23)11-6-7-13-12(8-11)16(19)22-21-13/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22)
InChIKeySAHSIHHENFBSRL-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.13
Rot. Bonds3

About 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide

3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide (PubChem CID 166358747) has the molecular formula C18H16IN3O3 and a molecular weight of 449.25 g/mol. Its IUPAC name is 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide
PubChem CID166358747
Molecular FormulaC18H16IN3O3
Molecular Weight449.25 g/mol
Exact Mass449.02
IUPAC Name3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide
SMILESCC1(CNC(=O)c2ccc3n[nH]c(I)c3c2)COc2ccccc2O1
InChIInChI=1S/C18H16IN3O3/c1-18(10-24-14-4-2-3-5-15(14)25-18)9-20-17(23)11-6-7-13-12(8-11)16(19)22-21-13/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22)
InChIKeySAHSIHHENFBSRL-UHFFFAOYSA-N
XLogP3.13
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
CID 166411818
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166411153
3-iodo-N-[1-[(2-methylphenyl)methyl]cyclopropyl]-2H-indazole-5-carboxamide
CID 86710892
N-[(3-iodo-2H-indazol-5-yl)methyl]benzamide
CID 67451670
N-ethyl-3-methyl-2H-indazole-5-carboxamide
CID 58243589
N-[[(5S)-3,5-dimethyl-4H-1,2-oxazol-5-yl]methyl]-3-fluorobenzamide
CID 95052038
N-[[(5R)-3,5-dimethyl-4H-1,2-oxazol-5-yl]methyl]-3-fluorobenzamide
CID 95052037
1-benzyl-3-(3-iodo-2H-indazol-5-yl)urea
CID 59023753
N-[[(3S)-3-methyloxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95625325
N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-4-fluorobenzamide
CID 53017138
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide
CID 143817195
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide?
The IUPAC name of 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide (CID 166358747) is 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide?
The canonical SMILES for 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide is CC1(CNC(=O)c2ccc3n[nH]c(I)c3c2)COc2ccccc2O1.
What is the InChIKey of 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide?
The InChIKey is SAHSIHHENFBSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3/c1-18(10-24-14-4-2-3-5-15(14)25-18)9-20-17(23)11-6-7-13-12(8-11)16(19)22-21-13/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide?
3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide has a molecular weight of 449.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 166358747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).