methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate

C28H28N4O2 — CID 10204393

IUPACmethyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn(Cc3nc4ccccc4n3CCC(C)C)c3ccccc23)c1
InChIInChI=1S/C28H28N4O2/c1-19(2)15-16-31-25-14-7-5-12-23(25)29-26(31)18-32-24-13-6-4-11-22(24)27(30-32)20-9-8-10-21(17-20)28(33)34-3/h4-14,17,19H,15-16,18H2,1-3H3
InChIKeyIRGXRDIGJODBFV-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.93
Rot. Bonds7

About methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate

methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate (PubChem CID 10204393) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
PubChem CID10204393
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Namemethyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn(Cc3nc4ccccc4n3CCC(C)C)c3ccccc23)c1
InChIInChI=1S/C28H28N4O2/c1-19(2)15-16-31-25-14-7-5-12-23(25)29-26(31)18-32-24-13-6-4-11-22(24)27(30-32)20-9-8-10-21(17-20)28(33)34-3/h4-14,17,19H,15-16,18H2,1-3H3
InChIKeyIRGXRDIGJODBFV-UHFFFAOYSA-N
XLogP5.93
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 23517178
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970595
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966506
methyl (2S,4R)-4-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]piperidine-2-carboxylate
CID 133120167
3-chloro-N-[5-[1-(3-methylbutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990411
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 16619678
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate?
The IUPAC name of methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate (CID 10204393) is methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate is COC(=O)c1cccc(-c2nn(Cc3nc4ccccc4n3CCC(C)C)c3ccccc23)c1.
What is the InChIKey of methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate?
The InChIKey is IRGXRDIGJODBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19(2)15-16-31-25-14-7-5-12-23(25)29-26(31)18-32-24-13-6-4-11-22(24)27(30-32)20-9-8-10-21(17-20)28(33)34-3/h4-14,17,19H,15-16,18H2,1-3H3.
What are the key properties of methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate?
methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate has a molecular weight of 452.56 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate is sourced from PubChem (CID 10204393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).