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

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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).