tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate

C22H28N2O4 — CID 12995032

IUPACtert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate
SMILESCCC(=O)c1ccc2c(C(=O)C3CCCCC3)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H28N2O4/c1-5-18(25)15-11-12-16-17(13-15)24(21(27)28-22(2,3)4)23-19(16)20(26)14-9-7-6-8-10-14/h11-14H,5-10H2,1-4H3
InChIKeyQKBTVPCGMUSWTB-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate

tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate (PubChem CID 12995032) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate
PubChem CID12995032
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate
SMILESCCC(=O)c1ccc2c(C(=O)C3CCCCC3)nn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H28N2O4/c1-5-18(25)15-11-12-16-17(13-15)24(21(27)28-22(2,3)4)23-19(16)20(26)14-9-7-6-8-10-14/h11-14H,5-10H2,1-4H3
InChIKeyQKBTVPCGMUSWTB-UHFFFAOYSA-N
XLogP5.18
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 3-amino-6-methylindazole-1-carboxylate
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tert-butyl 6-amino-3-piperidin-4-ylindazole-1-carboxylate
CID 165381985
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate (CID 12995032) is tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate is CCC(=O)c1ccc2c(C(=O)C3CCCCC3)nn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate?
The InChIKey is QKBTVPCGMUSWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-18(25)15-11-12-16-17(13-15)24(21(27)28-22(2,3)4)23-19(16)20(26)14-9-7-6-8-10-14/h11-14H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate?
tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclohexanecarbonyl)-6-propanoylindazole-1-carboxylate is sourced from PubChem (CID 12995032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).