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

C34H44N4O2 — CID 73050931

IUPAC1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-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)c1c(O)cccc12
InChIInChI=1S/C34H44N4O2/c1-32(2,3)22-37-20-18-34(19-21-37)23-38(30-26(34)10-9-13-29(30)39)28-12-8-7-11-27(28)36-31(40)35-25-16-14-24(15-17-25)33(4,5)6/h7-17,39H,18-23H2,1-6H3,(H2,35,36,40)
InChIKeyPWYNKMDXHGOVLG-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.87
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (PubChem CID 73050931) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
PubChem CID73050931
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-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)c1c(O)cccc12
InChIInChI=1S/C34H44N4O2/c1-32(2,3)22-37-20-18-34(19-21-37)23-38(30-26(34)10-9-13-29(30)39)28-12-8-7-11-27(28)36-31(40)35-25-16-14-24(15-17-25)33(4,5)6/h7-17,39H,18-23H2,1-6H3,(H2,35,36,40)
InChIKeyPWYNKMDXHGOVLG-UHFFFAOYSA-N
XLogP7.87
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.87
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)-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)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (CID 73050931) is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-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)-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)-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)c1c(O)cccc12.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The InChIKey is PWYNKMDXHGOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-32(2,3)22-37-20-18-34(19-21-37)23-38(30-26(34)10-9-13-29(30)39)28-12-8-7-11-27(28)36-31(40)35-25-16-14-24(15-17-25)33(4,5)6/h7-17,39H,18-23H2,1-6H3,(H2,35,36,40).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea has a molecular weight of 540.75 g/mol, XLogP of 7.87, 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)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is sourced from PubChem (CID 73050931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).