tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate

C20H21N3O3 — CID 155410624

IUPACtert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
SMILESCc1ccc2c(c1)c(-c1cccc(C(N)=O)c1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-12-8-9-16-15(10-12)17(13-6-5-7-14(11-13)18(21)24)22-23(16)19(25)26-20(2,3)4/h5-11H,1-4H3,(H2,21,24)
InChIKeyWLRDNAHQJLQDOQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate

tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate (PubChem CID 155410624) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
PubChem CID155410624
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
SMILESCc1ccc2c(c1)c(-c1cccc(C(N)=O)c1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-12-8-9-16-15(10-12)17(13-6-5-7-14(11-13)18(21)24)22-23(16)19(25)26-20(2,3)4/h5-11H,1-4H3,(H2,21,24)
InChIKeyWLRDNAHQJLQDOQ-UHFFFAOYSA-N
XLogP3.89
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
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tert-butyl 3-(methylamino)indazole-1-carboxylate
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tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
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tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate (CID 155410624) is tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate is Cc1ccc2c(c1)c(-c1cccc(C(N)=O)c1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate?
The InChIKey is WLRDNAHQJLQDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-8-9-16-15(10-12)17(13-6-5-7-14(11-13)18(21)24)22-23(16)19(25)26-20(2,3)4/h5-11H,1-4H3,(H2,21,24).
What are the key properties of tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate?
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate is sourced from PubChem (CID 155410624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).