methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

C29H32FN3O3 — CID 146521987

IUPACmethyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C29H32FN3O3/c1-17-13-22(7-8-24(17)30)33-26-14-21-16-31-32-25(21)15-23(26)27(28(33)19-9-11-36-12-10-19)18-3-5-20(6-4-18)29(34)35-2/h7-8,13-16,18-20H,3-6,9-12H2,1-2H3,(H,31,32)
InChIKeyUPCMMLVMANTXCJ-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.30
Rot. Bonds4

About methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (PubChem CID 146521987) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
PubChem CID146521987
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Namemethyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C29H32FN3O3/c1-17-13-22(7-8-24(17)30)33-26-14-21-16-31-32-25(21)15-23(26)27(28(33)19-9-11-36-12-10-19)18-3-5-20(6-4-18)29(34)35-2/h7-8,13-16,18-20H,3-6,9-12H2,1-2H3,(H,31,32)
InChIKeyUPCMMLVMANTXCJ-UHFFFAOYSA-N
XLogP6.30
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (CID 146521987) is methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The InChIKey is UPCMMLVMANTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-17-13-22(7-8-24(17)30)33-26-14-21-16-31-32-25(21)15-23(26)27(28(33)19-9-11-36-12-10-19)18-3-5-20(6-4-18)29(34)35-2/h7-8,13-16,18-20H,3-6,9-12H2,1-2H3,(H,31,32).
What are the key properties of methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146521987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).