1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone

C29H39N3O2S — CID 143502649

IUPAC1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone
SMILESCCCN(CCCn1cc(C(C)=O)c2cccc(OC)c21)CCC(C)C.c1ccc2scnc2c1
InChIInChI=1S/C22H34N2O2.C7H5NS/c1-6-12-23(15-11-17(2)3)13-8-14-24-16-20(18(4)25)19-9-7-10-21(26-5)22(19)24;1-2-4-7-6(3-1)8-5-9-7/h7,9-10,16-17H,6,8,11-15H2,1-5H3;1-5H
InChIKeyDKFKVLSSYFEODY-UHFFFAOYSA-N
MW493.72 g/mol
LogP7.30
Rot. Bonds11

About 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone

1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone (PubChem CID 143502649) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone
PubChem CID143502649
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC Name1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone
SMILESCCCN(CCCn1cc(C(C)=O)c2cccc(OC)c21)CCC(C)C.c1ccc2scnc2c1
InChIInChI=1S/C22H34N2O2.C7H5NS/c1-6-12-23(15-11-17(2)3)13-8-14-24-16-20(18(4)25)19-9-7-10-21(26-5)22(19)24;1-2-4-7-6(3-1)8-5-9-7/h7,9-10,16-17H,6,8,11-15H2,1-5H3;1-5H
InChIKeyDKFKVLSSYFEODY-UHFFFAOYSA-N
XLogP7.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone?
The IUPAC name of 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone (CID 143502649) is 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone is CCCN(CCCn1cc(C(C)=O)c2cccc(OC)c21)CCC(C)C.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone?
The InChIKey is DKFKVLSSYFEODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2.C7H5NS/c1-6-12-23(15-11-17(2)3)13-8-14-24-16-20(18(4)25)19-9-7-10-21(26-5)22(19)24;1-2-4-7-6(3-1)8-5-9-7/h7,9-10,16-17H,6,8,11-15H2,1-5H3;1-5H.
What are the key properties of 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone?
1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone has a molecular weight of 493.72 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1-[7-methoxy-1-[3-[3-methylbutyl(propyl)amino]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 143502649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).