3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide

C33H30N6OS2 — CID 149107690

IUPAC3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CCC(=O)c4c[nH]c5ncccc45)ccc23)c1
InChIInChI=1S/C33H30N6OS2/c34-31(41)23-4-1-3-22(18-23)28-20-39(24-10-14-38(15-11-24)33-36-13-16-42-33)29-17-21(6-8-25(28)29)7-9-30(40)27-19-37-32-26(27)5-2-12-35-32/h1-6,8,12-13,16-20,24H,7,9-11,14-15H2,(H2,34,41)(H,35,37)
InChIKeyQWBMPDHVOWGNGP-UHFFFAOYSA-N
MW590.78 g/mol
LogP6.93
Rot. Bonds8

About 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide

3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide (PubChem CID 149107690) has the molecular formula C33H30N6OS2 and a molecular weight of 590.78 g/mol. Its IUPAC name is 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide
PubChem CID149107690
Molecular FormulaC33H30N6OS2
Molecular Weight590.78 g/mol
Exact Mass590.19
IUPAC Name3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CCC(=O)c4c[nH]c5ncccc45)ccc23)c1
InChIInChI=1S/C33H30N6OS2/c34-31(41)23-4-1-3-22(18-23)28-20-39(24-10-14-38(15-11-24)33-36-13-16-42-33)29-17-21(6-8-25(28)29)7-9-30(40)27-19-37-32-26(27)5-2-12-35-32/h1-6,8,12-13,16-20,24H,7,9-11,14-15H2,(H2,34,41)(H,35,37)
InChIKeyQWBMPDHVOWGNGP-UHFFFAOYSA-N
XLogP6.93
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide?
The IUPAC name of 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide (CID 149107690) is 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide is NC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CCC(=O)c4c[nH]c5ncccc45)ccc23)c1.
What is the InChIKey of 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide?
The InChIKey is QWBMPDHVOWGNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6OS2/c34-31(41)23-4-1-3-22(18-23)28-20-39(24-10-14-38(15-11-24)33-36-13-16-42-33)29-17-21(6-8-25(28)29)7-9-30(40)27-19-37-32-26(27)5-2-12-35-32/h1-6,8,12-13,16-20,24H,7,9-11,14-15H2,(H2,34,41)(H,35,37).
What are the key properties of 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide?
3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide has a molecular weight of 590.78 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 149107690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).