tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate

C18H25N3O3 — CID 70660042

IUPACtert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate
SMILESCc1ccc2c(CCC(=O)N(C)C)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H25N3O3/c1-12-7-8-13-14(9-10-16(22)20(5)6)19-21(15(13)11-12)17(23)24-18(2,3)4/h7-8,11H,9-10H2,1-6H3
InChIKeyWNUDKDALBAJYRH-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate

tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate (PubChem CID 70660042) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate
PubChem CID70660042
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate
SMILESCc1ccc2c(CCC(=O)N(C)C)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H25N3O3/c1-12-7-8-13-14(9-10-16(22)20(5)6)19-21(15(13)11-12)17(23)24-18(2,3)4/h7-8,11H,9-10H2,1-6H3
InChIKeyWNUDKDALBAJYRH-UHFFFAOYSA-N
XLogP3.15
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-hydroxyindazole-1-carboxylate
CID 135929578
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
3-(6-methoxy-1-methylindazol-3-yl)-N,N-dimethylpropanamide
CID 70659969
3-(1,6-dimethylindazol-3-yl)propanoic acid
CID 83910195
tert-butyl 6-amino-3-(piperidin-1-ylmethyl)indazole-1-carboxylate
CID 76846195
tert-butyl 3-(bromomethyl)-6-methoxyindazole-1-carboxylate;tert-butyl 3-formyl-6-methoxyindazole-1-carboxylate
CID 158397860
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate (CID 70660042) is tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate is Cc1ccc2c(CCC(=O)N(C)C)nn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate?
The InChIKey is WNUDKDALBAJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-7-8-13-14(9-10-16(22)20(5)6)19-21(15(13)11-12)17(23)24-18(2,3)4/h7-8,11H,9-10H2,1-6H3.
What are the key properties of tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate?
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-methylindazole-1-carboxylate is sourced from PubChem (CID 70660042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).