4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol

C18H26N2OS — CID 70188499

IUPAC4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol
SMILESCN(C)CCCC1=CC2=CC=C(C3(O)CCSCC3)CC2=N1
InChIInChI=1S/C18H26N2OS/c1-20(2)9-3-4-16-12-14-5-6-15(13-17(14)19-16)18(21)7-10-22-11-8-18/h5-6,12,21H,3-4,7-11,13H2,1-2H3
InChIKeyMVKTZFWSHGFKFK-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.18
Rot. Bonds5

About 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol

4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol (PubChem CID 70188499) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol
PubChem CID70188499
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol
SMILESCN(C)CCCC1=CC2=CC=C(C3(O)CCSCC3)CC2=N1
InChIInChI=1S/C18H26N2OS/c1-20(2)9-3-4-16-12-14-5-6-15(13-17(14)19-16)18(21)7-10-22-11-8-18/h5-6,12,21H,3-4,7-11,13H2,1-2H3
InChIKeyMVKTZFWSHGFKFK-UHFFFAOYSA-N
XLogP3.18
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol?
The IUPAC name of 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol (CID 70188499) is 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol.
What is the SMILES notation for 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol?
The canonical SMILES for 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol is CN(C)CCCC1=CC2=CC=C(C3(O)CCSCC3)CC2=N1.
What is the InChIKey of 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol?
The InChIKey is MVKTZFWSHGFKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-20(2)9-3-4-16-12-14-5-6-15(13-17(14)19-16)18(21)7-10-22-11-8-18/h5-6,12,21H,3-4,7-11,13H2,1-2H3.
What are the key properties of 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol?
4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol has a molecular weight of 318.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)propyl]-7H-indol-6-yl]thian-4-ol is sourced from PubChem (CID 70188499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).