4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid

C30H25Cl2N3O5 — CID 118578270

IUPAC4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid
SMILESCOc1ccccc1-n1cc2c(c1C(C)C)C1(C(=O)NC3=CC(Cl)CC=C31)N(c1cc(Cl)ccc1C(=O)O)C2=O
InChIInChI=1S/C30H25Cl2N3O5/c1-15(2)26-25-19(14-34(26)22-6-4-5-7-24(22)40-3)27(36)35(23-13-17(32)8-10-18(23)28(37)38)30(25)20-11-9-16(31)12-21(20)33-29(30)39/h4-8,10-16H,9H2,1-3H3,(H,33,39)(H,37,38)
InChIKeyXQKFWDLZVIDXMH-UHFFFAOYSA-N
MW578.45 g/mol
LogP5.77
Rot. Bonds5

About 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid

4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid (PubChem CID 118578270) has the molecular formula C30H25Cl2N3O5 and a molecular weight of 578.45 g/mol. Its IUPAC name is 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid
PubChem CID118578270
Molecular FormulaC30H25Cl2N3O5
Molecular Weight578.45 g/mol
Exact Mass577.12
IUPAC Name4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid
SMILESCOc1ccccc1-n1cc2c(c1C(C)C)C1(C(=O)NC3=CC(Cl)CC=C31)N(c1cc(Cl)ccc1C(=O)O)C2=O
InChIInChI=1S/C30H25Cl2N3O5/c1-15(2)26-25-19(14-34(26)22-6-4-5-7-24(22)40-3)27(36)35(23-13-17(32)8-10-18(23)28(37)38)30(25)20-11-9-16(31)12-21(20)33-29(30)39/h4-8,10-16H,9H2,1-3H3,(H,33,39)(H,37,38)
InChIKeyXQKFWDLZVIDXMH-UHFFFAOYSA-N
XLogP5.77
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
CID 118578215
(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
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
1-(5-chloro-2-methoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 94288870
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[(3S,4R)-3-methoxypiperidin-4-yl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
CID 118578421
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
2-[1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxo-3-pyridinyl]acetic acid
CID 82420521
4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
CID 15840975
3-(5-chloro-2-methoxyphenyl)benzimidazole-4-carboxylic acid
CID 115932710
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46583951

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid (CID 118578270) is 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid is COc1ccccc1-n1cc2c(c1C(C)C)C1(C(=O)NC3=CC(Cl)CC=C31)N(c1cc(Cl)ccc1C(=O)O)C2=O.
What is the InChIKey of 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid?
The InChIKey is XQKFWDLZVIDXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5/c1-15(2)26-25-19(14-34(26)22-6-4-5-7-24(22)40-3)27(36)35(23-13-17(32)8-10-18(23)28(37)38)30(25)20-11-9-16(31)12-21(20)33-29(30)39/h4-8,10-16H,9H2,1-3H3,(H,33,39)(H,37,38).
What are the key properties of 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid?
4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid has a molecular weight of 578.45 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[6-chloro-2'-(2-methoxyphenyl)-2,6'-dioxo-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoic acid is sourced from PubChem (CID 118578270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).