N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide

C23H18ClN3O3 — CID 20877316

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide
SMILESO=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18ClN3O3/c24-17-7-8-19-18(11-17)23(16-4-2-1-3-5-16)26-27(19)13-22(28)25-12-15-6-9-20-21(10-15)30-14-29-20/h1-11H,12-14H2,(H,25,28)
InChIKeyNLGKKVWOHSPZLW-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.40
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide (PubChem CID 20877316) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide
PubChem CID20877316
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide
SMILESO=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18ClN3O3/c24-17-7-8-19-18(11-17)23(16-4-2-1-3-5-16)26-27(19)13-22(28)25-12-15-6-9-20-21(10-15)30-14-29-20/h1-11H,12-14H2,(H,25,28)
InChIKeyNLGKKVWOHSPZLW-UHFFFAOYSA-N
XLogP4.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-4-oxoquinolin-1-yl)acetamide
CID 100739164
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785316
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 21372613
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide (CID 20877316) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide is O=C(Cn1nc(-c2ccccc2)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide?
The InChIKey is NLGKKVWOHSPZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-17-7-8-19-18(11-17)23(16-4-2-1-3-5-16)26-27(19)13-22(28)25-12-15-6-9-20-21(10-15)30-14-29-20/h1-11H,12-14H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide has a molecular weight of 419.87 g/mol, XLogP of 4.40, 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-(5-chloro-3-phenylindazol-1-yl)acetamide is sourced from PubChem (CID 20877316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).