2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide

C22H27N3O4S — CID 70697445

IUPAC2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-16-19(15-22(26)23-12-13-24(2)3)20-14-17(29-4)10-11-21(20)25(16)30(27,28)18-8-6-5-7-9-18/h5-11,14H,12-13,15H2,1-4H3,(H,23,26)
InChIKeyLNGVUDAQQDEGKT-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.42
Rot. Bonds8

About 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 70697445) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID70697445
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-16-19(15-22(26)23-12-13-24(2)3)20-14-17(29-4)10-11-21(20)25(16)30(27,28)18-8-6-5-7-9-18/h5-11,14H,12-13,15H2,1-4H3,(H,23,26)
InChIKeyLNGVUDAQQDEGKT-UHFFFAOYSA-N
XLogP2.42
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 70697445) is 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is LNGVUDAQQDEGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-19(15-22(26)23-12-13-24(2)3)20-14-17(29-4)10-11-21(20)25(16)30(27,28)18-8-6-5-7-9-18/h5-11,14H,12-13,15H2,1-4H3,(H,23,26).
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 70697445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).