1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea

C31H35FN6O3S — CID 118130540

IUPAC1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESCOc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(F)ccc(O)c43)sc2n1
InChIInChI=1S/C31H35FN6O3S/c1-30(2,3)17-37-15-13-31(14-16-37)18-38(26-23(39)11-9-19(32)25(26)31)22-8-6-5-7-20(22)33-28(40)36-29-34-21-10-12-24(41-4)35-27(21)42-29/h5-12,39H,13-18H2,1-4H3,(H2,33,34,36,40)
InChIKeyUQEMGZMPPWQRIH-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.72
Rot. Bonds5

About 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea

1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea (PubChem CID 118130540) has the molecular formula C31H35FN6O3S and a molecular weight of 590.73 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
PubChem CID118130540
Molecular FormulaC31H35FN6O3S
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESCOc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(F)ccc(O)c43)sc2n1
InChIInChI=1S/C31H35FN6O3S/c1-30(2,3)17-37-15-13-31(14-16-37)18-38(26-23(39)11-9-19(32)25(26)31)22-8-6-5-7-20(22)33-28(40)36-29-34-21-10-12-24(41-4)35-27(21)42-29/h5-12,39H,13-18H2,1-4H3,(H2,33,34,36,40)
InChIKeyUQEMGZMPPWQRIH-UHFFFAOYSA-N
XLogP6.72
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea with MolForge

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Related Compounds

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 60150614
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062986
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90078535
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90643797
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 118707544
1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 90063100
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052822
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
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[4-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90062915
1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90062955
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062988
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90063036

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea (CID 118130540) is 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea.
What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea is COc1ccc2nc(NC(=O)Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(F)ccc(O)c43)sc2n1.
What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The InChIKey is UQEMGZMPPWQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3S/c1-30(2,3)17-37-15-13-31(14-16-37)18-38(26-23(39)11-9-19(32)25(26)31)22-8-6-5-7-20(22)33-28(40)36-29-34-21-10-12-24(41-4)35-27(21)42-29/h5-12,39H,13-18H2,1-4H3,(H2,33,34,36,40).
What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea has a molecular weight of 590.73 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea is sourced from PubChem (CID 118130540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).