4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione

C21H16Cl2N4O4 — CID 175733627

IUPAC4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione
SMILESCn1ncc(=O)n(-c2cc(Cl)c(Oc3ccc4c(c3)C3(CCC3)C(=O)N4)c(Cl)c2)c1=O
InChIInChI=1S/C21H16Cl2N4O4/c1-26-20(30)27(17(28)10-24-26)11-7-14(22)18(15(23)8-11)31-12-3-4-16-13(9-12)21(5-2-6-21)19(29)25-16/h3-4,7-10H,2,5-6H2,1H3,(H,25,29)
InChIKeyZWAGJYYVXHOCDL-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.40
Rot. Bonds3

About 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione

4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione (PubChem CID 175733627) has the molecular formula C21H16Cl2N4O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione
PubChem CID175733627
Molecular FormulaC21H16Cl2N4O4
Molecular Weight459.29 g/mol
Exact Mass458.05
IUPAC Name4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione
SMILESCn1ncc(=O)n(-c2cc(Cl)c(Oc3ccc4c(c3)C3(CCC3)C(=O)N4)c(Cl)c2)c1=O
InChIInChI=1S/C21H16Cl2N4O4/c1-26-20(30)27(17(28)10-24-26)11-7-14(22)18(15(23)8-11)31-12-3-4-16-13(9-12)21(5-2-6-21)19(29)25-16/h3-4,7-10H,2,5-6H2,1H3,(H,25,29)
InChIKeyZWAGJYYVXHOCDL-UHFFFAOYSA-N
XLogP3.40
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-5-oxo-4H-1,2,4-oxadiazole-3-carboxamide
CID 163293723
5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 86745341
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276
5-chloro-1'-[1-(1-methylindazol-5-yl)oxypropan-2-yl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997330
5-ethylspiro[1H-indole-3,1'-cyclobutane]-2-one
CID 84619753
5-(difluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 106702093
2-oxospiro[1H-indole-3,1'-cyclobutane]-5-sulfonyl chloride
CID 83853467
1',5-dimethylspiro[1H-indole-3,3'-piperidine]-2-one
CID 10220227
ethyl N-[2-cyano-2-[[3,5-dimethyl-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293691
5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;N-(1-methylpyrazol-4-yl)-1H-indazol-3-amine
CID 166129431
5-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 82085220
5-(6-methyl-3-pyridinyl)spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 138045616

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione (CID 175733627) is 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione is Cn1ncc(=O)n(-c2cc(Cl)c(Oc3ccc4c(c3)C3(CCC3)C(=O)N4)c(Cl)c2)c1=O.
What is the InChIKey of 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZWAGJYYVXHOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4/c1-26-20(30)27(17(28)10-24-26)11-7-14(22)18(15(23)8-11)31-12-3-4-16-13(9-12)21(5-2-6-21)19(29)25-16/h3-4,7-10H,2,5-6H2,1H3,(H,25,29).
What are the key properties of 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione?
4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 459.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-2-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 175733627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).