2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid

C30H26Cl2N6O3 — CID 87782879

IUPAC2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C(C=O)C(C(=O)O)c1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C30H26Cl2N6O3/c1-16-25(28(35(3)33-16)37-11-9-18-13-20(31)5-7-23(18)37)22(15-39)27(30(40)41)26-17(2)34-36(4)29(26)38-12-10-19-14-21(32)6-8-24(19)38/h5-15,22,27H,1-4H3,(H,40,41)
InChIKeySGOCHTQCKMMQTL-UHFFFAOYSA-N
MW589.48 g/mol
LogP6.12
Rot. Bonds7

About 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid

2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid (PubChem CID 87782879) has the molecular formula C30H26Cl2N6O3 and a molecular weight of 589.48 g/mol. Its IUPAC name is 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid
PubChem CID87782879
Molecular FormulaC30H26Cl2N6O3
Molecular Weight589.48 g/mol
Exact Mass588.14
IUPAC Name2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C(C=O)C(C(=O)O)c1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21
InChIInChI=1S/C30H26Cl2N6O3/c1-16-25(28(35(3)33-16)37-11-9-18-13-20(31)5-7-23(18)37)22(15-39)27(30(40)41)26-17(2)34-36(4)29(26)38-12-10-19-14-21(32)6-8-24(19)38/h5-15,22,27H,1-4H3,(H,40,41)
InChIKeySGOCHTQCKMMQTL-UHFFFAOYSA-N
XLogP6.12
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid?
The IUPAC name of 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid (CID 87782879) is 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C(C=O)C(C(=O)O)c1c(C)nn(C)c1-n1ccc2cc(Cl)ccc21.
What is the InChIKey of 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid?
The InChIKey is SGOCHTQCKMMQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O3/c1-16-25(28(35(3)33-16)37-11-9-18-13-20(31)5-7-23(18)37)22(15-39)27(30(40)41)26-17(2)34-36(4)29(26)38-12-10-19-14-21(32)6-8-24(19)38/h5-15,22,27H,1-4H3,(H,40,41).
What are the key properties of 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid?
2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid has a molecular weight of 589.48 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 87782879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).