N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide

C19H19N3O3 — CID 122176591

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide
SMILESCCC(C(=O)NCc1ccc2c(c1)OCO2)n1ncc2ccccc21
InChIInChI=1S/C19H19N3O3/c1-2-15(22-16-6-4-3-5-14(16)11-21-22)19(23)20-10-13-7-8-17-18(9-13)25-12-24-17/h3-9,11,15H,2,10,12H2,1H3,(H,20,23)
InChIKeyQXVJEFGVSPZJRD-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.03
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide (PubChem CID 122176591) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide
PubChem CID122176591
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide
SMILESCCC(C(=O)NCc1ccc2c(c1)OCO2)n1ncc2ccccc21
InChIInChI=1S/C19H19N3O3/c1-2-15(22-16-6-4-3-5-14(16)11-21-22)19(23)20-10-13-7-8-17-18(9-13)25-12-24-17/h3-9,11,15H,2,10,12H2,1H3,(H,20,23)
InChIKeyQXVJEFGVSPZJRD-UHFFFAOYSA-N
XLogP3.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-indazol-1-ylbutanamide
CID 122176580
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]pentanamide
CID 51066899
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95116877
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
CID 25330692
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide (CID 122176591) is N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide is CCC(C(=O)NCc1ccc2c(c1)OCO2)n1ncc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide?
The InChIKey is QXVJEFGVSPZJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-15(22-16-6-4-3-5-14(16)11-21-22)19(23)20-10-13-7-8-17-18(9-13)25-12-24-17/h3-9,11,15H,2,10,12H2,1H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide has a molecular weight of 337.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-indazol-1-ylbutanamide is sourced from PubChem (CID 122176591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).