methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate

C21H26N2O4 — CID 145304468

IUPACmethyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3=CCC(C)(C(=O)OC(C)(C)C)CC3)n[nH]c2c1
InChIInChI=1S/C21H26N2O4/c1-20(2,3)27-19(25)21(4)10-8-13(9-11-21)17-15-7-6-14(18(24)26-5)12-16(15)22-23-17/h6-8,12H,9-11H2,1-5H3,(H,22,23)
InChIKeyRWDSMHQEXYSQEZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.26
Rot. Bonds3

About methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate

methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate (PubChem CID 145304468) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate
PubChem CID145304468
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3=CCC(C)(C(=O)OC(C)(C)C)CC3)n[nH]c2c1
InChIInChI=1S/C21H26N2O4/c1-20(2,3)27-19(25)21(4)10-8-13(9-11-21)17-15-7-6-14(18(24)26-5)12-16(15)22-23-17/h6-8,12H,9-11H2,1-5H3,(H,22,23)
InChIKeyRWDSMHQEXYSQEZ-UHFFFAOYSA-N
XLogP4.26
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate
CID 152512297
3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
CID 169461146
methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate
CID 135466566
methyl 3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazole-6-carboxylate
CID 166385160
methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
methyl 3-tert-butyl-2H-indazole-5-carboxylate
CID 59436662
methyl 3-(3-fluorophenyl)-1H-indazole-5-carboxylate
CID 22260721
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate
CID 170993355
tert-butyl 6-(6-methyl-1H-indazol-3-yl)-2,3-dihydroindole-1-carboxylate
CID 170703681

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate?
The IUPAC name of methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate (CID 145304468) is methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate is COC(=O)c1ccc2c(C3=CCC(C)(C(=O)OC(C)(C)C)CC3)n[nH]c2c1.
What is the InChIKey of methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate?
The InChIKey is RWDSMHQEXYSQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-20(2,3)27-19(25)21(4)10-8-13(9-11-21)17-15-7-6-14(18(24)26-5)12-16(15)22-23-17/h6-8,12H,9-11H2,1-5H3,(H,22,23).
What are the key properties of methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate?
methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate is sourced from PubChem (CID 145304468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).