methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate

C24H21N3O4 — CID 42625716

IUPACmethyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1ccc2c(ccc3c2cnn3C(C)=O)c1
InChIInChI=1S/C24H21N3O4/c1-15(28)27-22-11-9-17-13-16(7-10-18(17)20(22)14-25-27)8-12-23(29)26-21-6-4-3-5-19(21)24(30)31-2/h3-7,9-11,13-14H,8,12H2,1-2H3,(H,26,29)
InChIKeyUQWNZZBRTFXVMM-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate

methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate (PubChem CID 42625716) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate
PubChem CID42625716
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1ccc2c(ccc3c2cnn3C(C)=O)c1
InChIInChI=1S/C24H21N3O4/c1-15(28)27-22-11-9-17-13-16(7-10-18(17)20(22)14-25-27)8-12-23(29)26-21-6-4-3-5-19(21)24(30)31-2/h3-7,9-11,13-14H,8,12H2,1-2H3,(H,26,29)
InChIKeyUQWNZZBRTFXVMM-UHFFFAOYSA-N
XLogP4.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-[5-ethenyl-6-(methylamino)naphthalen-2-yl]propanoylamino]benzoate
CID 143228708
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
methyl 2-[3-(4-ethoxyphenyl)propanoylamino]benzoate
CID 19225981
ethyl 2-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100593471
methyl 2-[(6-methylindazole-1-carbonyl)amino]benzoate
CID 53033840
methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
CID 110356101
methyl 2-[[3-(3-phenylpropanoylamino)benzoyl]amino]benzoate
CID 17172094
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
methyl 2-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108795775
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate (CID 42625716) is methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1ccc2c(ccc3c2cnn3C(C)=O)c1.
What is the InChIKey of methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate?
The InChIKey is UQWNZZBRTFXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15(28)27-22-11-9-17-13-16(7-10-18(17)20(22)14-25-27)8-12-23(29)26-21-6-4-3-5-19(21)24(30)31-2/h3-7,9-11,13-14H,8,12H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate?
methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-acetylbenzo[e]indazol-7-yl)propanoylamino]benzoate is sourced from PubChem (CID 42625716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).