1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

C30H31ClFN5O2S — CID 73052823

About 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (PubChem CID 73052823) has the molecular formula C30H31ClFN5O2S and a molecular weight of 580.13 g/mol. Its IUPAC name is 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
• PubChem CID: 73052823
• Molecular Formula: C30H31ClFN5O2S
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.19
• IUPAC Name: 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
• SMILES: CC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(Cl)c12
• InChI: InChI=1S/C30H31ClFN5O2S/c1-18(2)16-36-13-11-30(12-14-36)17-37(27-24(38)10-8-20(31)26(27)30)23-6-4-3-5-21(23)33-28(39)35-29-34-22-9-7-19(32)15-25(22)40-29/h3-10,15,18,38H,11-14,16-17H2,1-2H3,(H2,33,34,35,39)
• InChIKey: UBYPQYSWADPXSZ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (CID 73052823) is 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is CC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(Cl)c12.

What is the InChIKey of 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

The InChIKey is UBYPQYSWADPXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O2S/c1-18(2)16-36-13-11-30(12-14-36)17-37(27-24(38)10-8-20(31)26(27)30)23-6-4-3-5-21(23)33-28(39)35-29-34-22-9-7-19(32)15-25(22)40-29/h3-10,15,18,38H,11-14,16-17H2,1-2H3,(H2,33,34,35,39).

What are the key properties of 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea has a molecular weight of 580.13 g/mol, XLogP of 7.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 73052823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).