1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C28H25N7O3S — CID 18445340

About 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 18445340) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
• PubChem CID: 18445340
• Molecular Formula: C28H25N7O3S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
• SMILES: O=C(Nc1cccc(OC(C(=O)c2c[nH]c3ccccc23)C2CCNC2)n1)Nc1csc(-c2ccncc2)n1
• InChI: InChI=1S/C28H25N7O3S/c36-25(20-15-31-21-5-2-1-4-19(20)21)26(18-10-13-30-14-18)38-24-7-3-6-22(32-24)34-28(37)35-23-16-39-27(33-23)17-8-11-29-12-9-17/h1-9,11-12,15-16,18,26,30-31H,10,13-14H2,(H2,32,34,35,37)
• InChIKey: HQTAFDMBFOZBRB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

The IUPAC name of 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 18445340) is 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

What is the SMILES notation for 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

The canonical SMILES for 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is O=C(Nc1cccc(OC(C(=O)c2c[nH]c3ccccc23)C2CCNC2)n1)Nc1csc(-c2ccncc2)n1.

What is the InChIKey of 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

The InChIKey is HQTAFDMBFOZBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3S/c36-25(20-15-31-21-5-2-1-4-19(20)21)26(18-10-13-30-14-18)38-24-7-3-6-22(32-24)34-28(37)35-23-16-39-27(33-23)17-8-11-29-12-9-17/h1-9,11-12,15-16,18,26,30-31H,10,13-14H2,(H2,32,34,35,37).

What are the key properties of 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?

1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 539.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(1H-indol-3-yl)-2-oxo-1-pyrrolidin-3-ylethoxy]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 18445340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).