2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

C22H25N3O4S — CID 14673415

IUPAC2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4S3(=O)=O)c2c1
InChIInChI=1S/C22H25N3O4S/c1-29-17-8-9-20-19(14-17)16(15-24-20)10-12-23-11-4-5-13-25-22(26)18-6-2-3-7-21(18)30(25,27)28/h2-3,6-9,14-15,23-24H,4-5,10-13H2,1H3
InChIKeyMUBDSRJIPXQHFN-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.93
Rot. Bonds9

About 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 14673415) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID14673415
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4S3(=O)=O)c2c1
InChIInChI=1S/C22H25N3O4S/c1-29-17-8-9-20-19(14-17)16(15-24-20)10-12-23-11-4-5-13-25-22(26)18-6-2-3-7-21(18)30(25,27)28/h2-3,6-9,14-15,23-24H,4-5,10-13H2,1H3
InChIKeyMUBDSRJIPXQHFN-UHFFFAOYSA-N
XLogP2.93
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 67812875
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
1-(2-bromophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 17171258
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-[(5-methoxy-1H-indol-3-yl)methyl]-2-phenylethanamine
CID 25219438
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2,2-dideuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862192
1,1,2,2-tetradeuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862197
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 14673415) is 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4S3(=O)=O)c2c1.
What is the InChIKey of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MUBDSRJIPXQHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-29-17-8-9-20-19(14-17)16(15-24-20)10-12-23-11-4-5-13-25-22(26)18-6-2-3-7-21(18)30(25,27)28/h2-3,6-9,14-15,23-24H,4-5,10-13H2,1H3.
What are the key properties of 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 427.53 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 14673415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).