N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

C25H22N2O3S — CID 4549920

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCc1ccc(Cn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O3S/c1-17-6-8-18(9-7-17)13-27-14-24(20-4-2-3-5-21(20)27)31-15-25(28)26-19-10-11-22-23(12-19)30-16-29-22/h2-12,14H,13,15-16H2,1H3,(H,26,28)
InChIKeyRZDOVFRZDWYXBE-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.46
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 4549920) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
PubChem CID4549920
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCc1ccc(Cn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O3S/c1-17-6-8-18(9-7-17)13-27-14-24(20-4-2-3-5-21(20)27)31-15-25(28)26-19-10-11-22-23(12-19)30-16-29-22/h2-12,14H,13,15-16H2,1H3,(H,26,28)
InChIKeyRZDOVFRZDWYXBE-UHFFFAOYSA-N
XLogP5.46
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181292
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4615098
N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4612515
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide
CID 27603929
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4126627
N-(4-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4192226
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 4081060
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902416

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (CID 4549920) is N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is Cc1ccc(Cn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The InChIKey is RZDOVFRZDWYXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17-6-8-18(9-7-17)13-27-14-24(20-4-2-3-5-21(20)27)31-15-25(28)26-19-10-11-22-23(12-19)30-16-29-22/h2-12,14H,13,15-16H2,1H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 430.53 g/mol, XLogP of 5.46, 6 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-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 4549920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).