1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one

C29H33N3O2S — CID 155226028

About 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one

1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one (PubChem CID 155226028) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one
• PubChem CID: 155226028
• Molecular Formula: C29H33N3O2S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.23
• IUPAC Name: 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one
• SMILES: Cc1cc(-c2[nH]c3ccc(-c4cc5c(s4)CN(C(=O)CC(C)O)CC5)cc3c2C(C)C)cc(C)n1
• InChI: InChI=1S/C29H33N3O2S/c1-16(2)28-23-13-20(6-7-24(23)31-29(28)22-10-17(3)30-18(4)11-22)25-14-21-8-9-32(15-26(21)35-25)27(34)12-19(5)33/h6-7,10-11,13-14,16,19,31,33H,8-9,12,15H2,1-5H3
• InChIKey: HEJQVTCIFLAWTL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one?

The IUPAC name of 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one (CID 155226028) is 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one.

What is the SMILES notation for 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one?

The canonical SMILES for 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one is Cc1cc(-c2[nH]c3ccc(-c4cc5c(s4)CN(C(=O)CC(C)O)CC5)cc3c2C(C)C)cc(C)n1.

What is the InChIKey of 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one?

The InChIKey is HEJQVTCIFLAWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-16(2)28-23-13-20(6-7-24(23)31-29(28)22-10-17(3)30-18(4)11-22)25-14-21-8-9-32(15-26(21)35-25)27(34)12-19(5)33/h6-7,10-11,13-14,16,19,31,33H,8-9,12,15H2,1-5H3.

What are the key properties of 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one?

1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one has a molecular weight of 487.67 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 155226028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).