(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

C26H22Cl2FN3O — CID 162646184

IUPAC(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESCC(C)(C)C1=NN(c2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H22Cl2FN3O/c1-25(2,3)23-22(15-8-7-9-16(27)12-15)26(32(31-23)17-10-5-4-6-11-17)18-13-20(29)19(28)14-21(18)30-24(26)33/h4-14,22H,1-3H3,(H,30,33)/t22-,26-/m0/s1
InChIKeyAWXLTJBBFJGQJU-NVQXNPDNSA-N
MW482.39 g/mol
LogP6.99
Rot. Bonds2

About (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (PubChem CID 162646184) has the molecular formula C26H22Cl2FN3O and a molecular weight of 482.39 g/mol. Its IUPAC name is (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.

Molecular Properties

Compound Name(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
PubChem CID162646184
Molecular FormulaC26H22Cl2FN3O
Molecular Weight482.39 g/mol
Exact Mass481.11
IUPAC Name(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESCC(C)(C)C1=NN(c2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H22Cl2FN3O/c1-25(2,3)23-22(15-8-7-9-16(27)12-15)26(32(31-23)17-10-5-4-6-11-17)18-13-20(29)19(28)14-21(18)30-24(26)33/h4-14,22H,1-3H3,(H,30,33)/t22-,26-/m0/s1
InChIKeyAWXLTJBBFJGQJU-NVQXNPDNSA-N
XLogP6.99
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The IUPAC name of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (CID 162646184) is (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.
What is the SMILES notation for (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The canonical SMILES for (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is CC(C)(C)C1=NN(c2ccccc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The InChIKey is AWXLTJBBFJGQJU-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O/c1-25(2,3)23-22(15-8-7-9-16(27)12-15)26(32(31-23)17-10-5-4-6-11-17)18-13-20(29)19(28)14-21(18)30-24(26)33/h4-14,22H,1-3H3,(H,30,33)/t22-,26-/m0/s1.
What are the key properties of (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
(3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one has a molecular weight of 482.39 g/mol, XLogP of 6.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'R)-3'-tert-butyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is sourced from PubChem (CID 162646184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).