[4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium

C26H27ClN5O3+ — CID 78224697

IUPAC[4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium
SMILESC[NH+](C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIInChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)/p+1
InChIKeyQHYSKDAWIUFROA-UHFFFAOYSA-O
MW492.99 g/mol
LogP4.19
Rot. Bonds9

About [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium

[4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium (PubChem CID 78224697) has the molecular formula C26H27ClN5O3+ and a molecular weight of 492.99 g/mol. Its IUPAC name is [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium.

Molecular Properties

Compound Name[4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium
PubChem CID78224697
Molecular FormulaC26H27ClN5O3+
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC Name[4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium
SMILESC[NH+](C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIInChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)/p+1
InChIKeyQHYSKDAWIUFROA-UHFFFAOYSA-O
XLogP4.19
TPSA111.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium?
The IUPAC name of [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium (CID 78224697) is [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium.
What is the SMILES notation for [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium?
The canonical SMILES for [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium is C[NH+](C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1.
What is the InChIKey of [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium?
The InChIKey is QHYSKDAWIUFROA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)/p+1.
What are the key properties of [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium?
[4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium has a molecular weight of 492.99 g/mol, XLogP of 4.19, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-carboxy-5-[6-(2-chloroanilino)-1H-indazol-3-yl]anilino]-4-oxobutyl]-dimethylazanium is sourced from PubChem (CID 78224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).