1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

C34H43FN4O2 — CID 73052821

IUPAC1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c2ccc(F)c1O
InChIInChI=1S/C34H43FN4O2/c1-32(2,3)21-38-19-17-34(18-20-38)22-39(29-25(34)15-16-26(35)30(29)40)28-10-8-7-9-27(28)37-31(41)36-24-13-11-23(12-14-24)33(4,5)6/h7-16,40H,17-22H2,1-6H3,(H2,36,37,41)
InChIKeyZOWXRUSQGZUGEA-UHFFFAOYSA-N
MW558.74 g/mol
LogP8.00
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (PubChem CID 73052821) has the molecular formula C34H43FN4O2 and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
PubChem CID73052821
Molecular FormulaC34H43FN4O2
Molecular Weight558.74 g/mol
Exact Mass558.34
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c2ccc(F)c1O
InChIInChI=1S/C34H43FN4O2/c1-32(2,3)21-38-19-17-34(18-20-38)22-39(29-25(34)15-16-26(35)30(29)40)28-10-8-7-9-27(28)37-31(41)36-24-13-11-23(12-14-24)33(4,5)6/h7-16,40H,17-22H2,1-6H3,(H2,36,37,41)
InChIKeyZOWXRUSQGZUGEA-UHFFFAOYSA-N
XLogP8.00
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (CID 73052821) is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c2ccc(F)c1O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The InChIKey is ZOWXRUSQGZUGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O2/c1-32(2,3)21-38-19-17-34(18-20-38)22-39(29-25(34)15-16-26(35)30(29)40)28-10-8-7-9-27(28)37-31(41)36-24-13-11-23(12-14-24)33(4,5)6/h7-16,40H,17-22H2,1-6H3,(H2,36,37,41).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea has a molecular weight of 558.74 g/mol, XLogP of 8.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is sourced from PubChem (CID 73052821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).