ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate

C23H27N3O4 — CID 154241705

IUPACethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate
SMILESCCCCCNC(=O)c1cccc2c1c(=O)n(Cc1ccccc1)n2C(=O)OCC
InChIInChI=1S/C23H27N3O4/c1-3-5-9-15-24-21(27)18-13-10-14-19-20(18)22(28)25(26(19)23(29)30-4-2)16-17-11-7-6-8-12-17/h6-8,10-14H,3-5,9,15-16H2,1-2H3,(H,24,27)
InChIKeyYOSGEGCXAQBVEI-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate

ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate (PubChem CID 154241705) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate
PubChem CID154241705
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate
SMILESCCCCCNC(=O)c1cccc2c1c(=O)n(Cc1ccccc1)n2C(=O)OCC
InChIInChI=1S/C23H27N3O4/c1-3-5-9-15-24-21(27)18-13-10-14-19-20(18)22(28)25(26(19)23(29)30-4-2)16-17-11-7-6-8-12-17/h6-8,10-14H,3-5,9,15-16H2,1-2H3,(H,24,27)
InChIKeyYOSGEGCXAQBVEI-UHFFFAOYSA-N
XLogP3.78
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate
CID 14898749
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
N-hexyl-2-methylbenzamide
CID 3017102
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-chloro-N-undecylbenzamide
CID 3373978
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-methoxy-N-tridecylbenzamide
CID 139819873
2-amino-N-dodecylbenzamide
CID 54099396
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
CID 22400562
2,3-difluoro-N-pentylbenzamide
CID 62649821
2,3-dimethyl-N-octadecylbenzamide
CID 174462915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate?
The IUPAC name of ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate (CID 154241705) is ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate?
The canonical SMILES for ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate is CCCCCNC(=O)c1cccc2c1c(=O)n(Cc1ccccc1)n2C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate?
The InChIKey is YOSGEGCXAQBVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-5-9-15-24-21(27)18-13-10-14-19-20(18)22(28)25(26(19)23(29)30-4-2)16-17-11-7-6-8-12-17/h6-8,10-14H,3-5,9,15-16H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate?
ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-oxo-4-(pentylcarbamoyl)indazole-1-carboxylate is sourced from PubChem (CID 154241705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).