3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione

C23H22Cl2N4O3 — CID 118578389

IUPAC3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)C2=C(C(C(C)(C)C)NN2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H22Cl2N4O3/c1-22(2,3)19-17-18(27-28-19)20(30)29(15-10-12(25)6-8-16(15)32-4)23(17)13-7-5-11(24)9-14(13)26-21(23)31/h5-10,19,27-28H,1-4H3,(H,26,31)
InChIKeyJYQPXYXIFRMIAJ-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.97
Rot. Bonds2

About 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione

3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione (PubChem CID 118578389) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione.

Molecular Properties

Compound Name3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione
PubChem CID118578389
Molecular FormulaC23H22Cl2N4O3
Molecular Weight473.36 g/mol
Exact Mass472.11
IUPAC Name3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)C2=C(C(C(C)(C)C)NN2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H22Cl2N4O3/c1-22(2,3)19-17-18(27-28-19)20(30)29(15-10-12(25)6-8-16(15)32-4)23(17)13-7-5-11(24)9-14(13)26-21(23)31/h5-10,19,27-28H,1-4H3,(H,26,31)
InChIKeyJYQPXYXIFRMIAJ-UHFFFAOYSA-N
XLogP3.97
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-5'-(5-chloro-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione
CID 118578388
6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
CID 129120408
6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
CID 129120359
(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(3-methoxy-4-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
CID 156656641
(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-methoxy-6-methyl-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
CID 150976754
6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(3-methoxy-4-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
CID 129097098
(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
CID 156656556
(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
CID 129097057
(3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
CID 156656616
6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[6-(difluoromethoxy)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
CID 142613137
5-chloro-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 67428748
6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(2,4-dimethoxyphenyl)-3'-(1-hydroxypropan-2-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
CID 142613124

Frequently Asked Questions

What is the IUPAC name of 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
The IUPAC name of 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione (CID 118578389) is 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione.
What is the SMILES notation for 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
The canonical SMILES for 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione is COc1ccc(Cl)cc1N1C(=O)C2=C(C(C(C)(C)C)NN2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
The InChIKey is JYQPXYXIFRMIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3/c1-22(2,3)19-17-18(27-28-19)20(30)29(15-10-12(25)6-8-16(15)32-4)23(17)13-7-5-11(24)9-14(13)26-21(23)31/h5-10,19,27-28H,1-4H3,(H,26,31).
What are the key properties of 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione has a molecular weight of 473.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-tert-butyl-6-chloro-5'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-2,3-dihydro-1H-pyrrolo[3,4-c]pyrazole]-2,6'-dione is sourced from PubChem (CID 118578389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).