N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide

C22H20N4O3 — CID 90622490

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide
SMILESO=C(Cn1ccc2ccccc21)Nc1cnn(CC2COc3ccccc3O2)c1
InChIInChI=1S/C22H20N4O3/c27-22(14-25-10-9-16-5-1-2-6-19(16)25)24-17-11-23-26(12-17)13-18-15-28-20-7-3-4-8-21(20)29-18/h1-12,18H,13-15H2,(H,24,27)
InChIKeyVAMWNYPOXRTRLY-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.32
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide (PubChem CID 90622490) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide
PubChem CID90622490
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide
SMILESO=C(Cn1ccc2ccccc21)Nc1cnn(CC2COc3ccccc3O2)c1
InChIInChI=1S/C22H20N4O3/c27-22(14-25-10-9-16-5-1-2-6-19(16)25)24-17-11-23-26(12-17)13-18-15-28-20-7-3-4-8-21(20)29-18/h1-12,18H,13-15H2,(H,24,27)
InChIKeyVAMWNYPOXRTRLY-UHFFFAOYSA-N
XLogP3.32
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-phenylpentanamide
CID 90622730
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
CID 99875998
N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-(2-fluorophenoxy)acetamide
CID 99883305
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004
1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876035

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide (CID 90622490) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide is O=C(Cn1ccc2ccccc21)Nc1cnn(CC2COc3ccccc3O2)c1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide?
The InChIKey is VAMWNYPOXRTRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22(14-25-10-9-16-5-1-2-6-19(16)25)24-17-11-23-26(12-17)13-18-15-28-20-7-3-4-8-21(20)29-18/h1-12,18H,13-15H2,(H,24,27).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide has a molecular weight of 388.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-indol-1-ylacetamide is sourced from PubChem (CID 90622490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).