2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine

C25H26N2O3S — CID 23786472

IUPAC2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine
SMILESCOc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3
InChIKeyCMWBLLNCCOJNKD-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.56
Rot. Bonds8

About 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine (PubChem CID 23786472) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine
PubChem CID23786472
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine
SMILESCOc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3
InChIKeyCMWBLLNCCOJNKD-UHFFFAOYSA-N
XLogP4.56
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine (CID 23786472) is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine is COc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine?
The InChIKey is CMWBLLNCCOJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-26(18-20-9-5-3-6-10-20)16-15-21-19-27(25-14-13-22(30-2)17-24(21)25)31(28,29)23-11-7-4-8-12-23/h3-14,17,19H,15-16,18H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine?
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine has a molecular weight of 434.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-N-methylethanamine is sourced from PubChem (CID 23786472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).