ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate

C26H23N5O2 — CID 135686913

IUPACethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1C
InChIInChI=1S/C26H23N5O2/c1-4-33-24(32)12-10-18-14-27-15-20(16(18)2)17-9-11-23-19(13-17)25(30-31(23)3)26-28-21-7-5-6-8-22(21)29-26/h5-15H,4H2,1-3H3,(H,28,29)/b12-10+
InChIKeyJNUZFDSIQPJHDN-ZRDIBKRKSA-N
MW437.50 g/mol
LogP5.06
Rot. Bonds5

About ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate (PubChem CID 135686913) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate
PubChem CID135686913
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Nameethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cncc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1C
InChIInChI=1S/C26H23N5O2/c1-4-33-24(32)12-10-18-14-27-15-20(16(18)2)17-9-11-23-19(13-17)25(30-31(23)3)26-28-21-7-5-6-8-22(21)29-26/h5-15H,4H2,1-3H3,(H,28,29)/b12-10+
InChIKeyJNUZFDSIQPJHDN-ZRDIBKRKSA-N
XLogP5.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

3-(1H-benzimidazol-2-yl)-5-(2-iodo-3-methoxyphenyl)-1-methylindazole
CID 135686900
ethyl (E)-3-(5-isoquinolin-4-yl-2-methoxyphenyl)prop-2-enoate
CID 132820087
2-(1-methylindazol-3-yl)-3H-benzimidazol-5-ol
CID 136785862
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
2-[[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]ethyl-trimethylsilane
CID 135718569
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
6-ethoxy-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-1H-benzimidazole
CID 135988746
ethyl 2-[4-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-2-yl)phenyl]-3H-benzimidazole-5-carboxylate
CID 90654784
N-[[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]propan-2-amine
CID 135433078
[3-[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]phenyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;bis([3-(5-bromo-4-methyl-3-pyridinyl)phenyl]methanol);3,5-dibromo-4-methylpyridine;[3-(hydroxymethyl)phenyl]boronic acid
CID 158922462
4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate
CID 157076592
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate (CID 135686913) is ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cncc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3C)c1C.
What is the InChIKey of ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate?
The InChIKey is JNUZFDSIQPJHDN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-4-33-24(32)12-10-18-14-27-15-20(16(18)2)17-9-11-23-19(13-17)25(30-31(23)3)26-28-21-7-5-6-8-22(21)29-26/h5-15H,4H2,1-3H3,(H,28,29)/b12-10+.
What are the key properties of ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate has a molecular weight of 437.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-methylindazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 135686913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).