2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide

C28H29N3O5S — CID 22467229

IUPAC2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CN)ccc23)cc1
InChIInChI=1S/C28H29N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,14,16,29H2,1-3H3,(H,30,32)
InChIKeyJGAUQCSCABMOTB-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.13
Rot. Bonds7

About 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide

2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide (PubChem CID 22467229) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
PubChem CID22467229
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CN)ccc23)cc1
InChIInChI=1S/C28H29N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,14,16,29H2,1-3H3,(H,30,32)
InChIKeyJGAUQCSCABMOTB-UHFFFAOYSA-N
XLogP4.13
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide with MolForge

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Related Compounds

CID 9915510
CID 9915510
CID 10029171
CID 10029171
CID 18738878
CID 18738878
CID 18738879
CID 18738879
CID 18738880
CID 18738880
CID 18738881
CID 18738881
CID 18738889
CID 18738889
CID 18738890
CID 18738890
CID 22467231
CID 22467231
CID 22467235
CID 22467235
CID 22467240
CID 22467240
CID 4427386
CID 4427386

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The IUPAC name of 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide (CID 22467229) is 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide is CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CN)ccc23)cc1.
What is the InChIKey of 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
The InChIKey is JGAUQCSCABMOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,14,16,29H2,1-3H3,(H,30,32).
What are the key properties of 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide?
2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide has a molecular weight of 519.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-1-methylindol-3-yl]-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide is sourced from PubChem (CID 22467229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).