1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C31H38ClN5O2S — CID 118130584

About 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 118130584) has the molecular formula C31H38ClN5O2S and a molecular weight of 580.20 g/mol. Its IUPAC name is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
• PubChem CID: 118130584
• Molecular Formula: C31H38ClN5O2S
• Molecular Weight: 580.20 g/mol
• Exact Mass: 579.24
• IUPAC Name: 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3c(s1)CCCC3)c1c(O)ccc(Cl)c12
• InChI: InChI=1S/C31H38ClN5O2S/c1-30(2,3)18-36-16-14-31(15-17-36)19-37(27-24(38)13-12-20(32)26(27)31)23-10-6-4-8-21(23)33-28(39)35-29-34-22-9-5-7-11-25(22)40-29/h4,6,8,10,12-13,38H,5,7,9,11,14-19H2,1-3H3,(H2,33,34,35,39)
• InChIKey: ADLCGJKRUBYLGT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.20
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 118130584) is 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3c(s1)CCCC3)c1c(O)ccc(Cl)c12.

What is the InChIKey of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?

The InChIKey is ADLCGJKRUBYLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O2S/c1-30(2,3)18-36-16-14-31(15-17-36)19-37(27-24(38)13-12-20(32)26(27)31)23-10-6-4-8-21(23)33-28(39)35-29-34-22-9-5-7-11-25(22)40-29/h4,6,8,10,12-13,38H,5,7,9,11,14-19H2,1-3H3,(H2,33,34,35,39).

What are the key properties of 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 580.20 g/mol, XLogP of 7.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 118130584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).