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

C22H25N3O4S — CID 67812875

IUPAC2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C22H25N3O4S/c1-3-24(20-15-23-19-11-10-16(29-2)14-18(19)20)12-6-7-13-25-22(26)17-8-4-5-9-21(17)30(25,27)28/h4-5,8-11,14-15,23H,3,6-7,12-13H2,1-2H3
InChIKeyMBQLYEXQZZVREB-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.63
Rot. Bonds8

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

2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 67812875) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID67812875
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C22H25N3O4S/c1-3-24(20-15-23-19-11-10-16(29-2)14-18(19)20)12-6-7-13-25-22(26)17-8-4-5-9-21(17)30(25,27)28/h4-5,8-11,14-15,23H,3,6-7,12-13H2,1-2H3
InChIKeyMBQLYEXQZZVREB-UHFFFAOYSA-N
XLogP3.63
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14673415
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100607375
N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600681
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
N-ethyl-2-(5-methoxy-1H-indol-3-yl)-N-phenylacetamide
CID 86985638
2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
CID 176854861
N,N-diethyl-5-methoxy-1H-indole-3-carboxamide
CID 91755801
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 67812875) is 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is CCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MBQLYEXQZZVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-24(20-15-23-19-11-10-16(29-2)14-18(19)20)12-6-7-13-25-22(26)17-8-4-5-9-21(17)30(25,27)28/h4-5,8-11,14-15,23H,3,6-7,12-13H2,1-2H3.
What are the key properties of 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 427.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-(5-methoxy-1H-indol-3-yl)amino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 67812875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).