2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine

C22H28N2O3S — CID 10069592

IUPAC2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine
SMILESCCCc1c(CCN(C)C)c2cc(OC)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-5-9-21-19(14-15-23(2)3)20-16-17(27-4)12-13-22(20)24(21)28(25,26)18-10-7-6-8-11-18/h6-8,10-13,16H,5,9,14-15H2,1-4H3
InChIKeyDDBMUIPBESGQDO-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.94
Rot. Bonds8

About 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine

2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine (PubChem CID 10069592) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine
PubChem CID10069592
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine
SMILESCCCc1c(CCN(C)C)c2cc(OC)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-5-9-21-19(14-15-23(2)3)20-16-17(27-4)12-13-22(20)24(21)28(25,26)18-10-7-6-8-11-18/h6-8,10-13,16H,5,9,14-15H2,1-4H3
InChIKeyDDBMUIPBESGQDO-UHFFFAOYSA-N
XLogP3.94
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.94
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-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine (CID 10069592) is 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine is CCCc1c(CCN(C)C)c2cc(OC)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine?
The InChIKey is DDBMUIPBESGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-9-21-19(14-15-23(2)3)20-16-17(27-4)12-13-22(20)24(21)28(25,26)18-10-7-6-8-11-18/h6-8,10-13,16H,5,9,14-15H2,1-4H3.
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine?
2-[1-(benzenesulfonyl)-5-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine has a molecular weight of 400.54 g/mol, XLogP of 3.94, 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-methoxy-2-propylindol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 10069592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).