5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

C24H26ClN3OS — CID 163426988

About 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 163426988) has the molecular formula C24H26ClN3OS and a molecular weight of 440.01 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
• PubChem CID: 163426988
• Molecular Formula: C24H26ClN3OS
• Molecular Weight: 440.01 g/mol
• Exact Mass: 439.15
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
• SMILES: O=C1Cc2cc(CCN3CCCC(Cc4nsc5ccccc45)CC3)c(Cl)cc2N1
• InChI: InChI=1S/C24H26ClN3OS/c25-20-15-21-18(14-24(29)26-21)13-17(20)8-11-28-9-3-4-16(7-10-28)12-22-19-5-1-2-6-23(19)30-27-22/h1-2,5-6,13,15-16H,3-4,7-12,14H2,(H,26,29)
• InChIKey: ANJKPTBJTDVNKP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one (CID 163426988) is 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(CCN3CCCC(Cc4nsc5ccccc45)CC3)c(Cl)cc2N1.

What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

The InChIKey is ANJKPTBJTDVNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3OS/c25-20-15-21-18(14-24(29)26-21)13-17(20)8-11-28-9-3-4-16(7-10-28)12-22-19-5-1-2-6-23(19)30-27-22/h1-2,5-6,13,15-16H,3-4,7-12,14H2,(H,26,29).

What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 440.01 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(1,2-benzothiazol-3-ylmethyl)azepan-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 163426988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).