methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate

C27H27FN4O3 — CID 130422560

IUPACmethyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc21
InChIInChI=1S/C27H27FN4O3/c1-16-25(21-14-19(28)8-12-23(21)32(16)15-24(33)35-2)17-5-9-20(10-6-17)30-27(34)22-11-7-18-4-3-13-29-26(18)31-22/h3-4,7-8,11-14,17,20H,5-6,9-10,15H2,1-2H3,(H,30,34)
InChIKeyYOYHNPWBVJPOOY-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.66
Rot. Bonds5

About methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate

methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate (PubChem CID 130422560) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate
PubChem CID130422560
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc21
InChIInChI=1S/C27H27FN4O3/c1-16-25(21-14-19(28)8-12-23(21)32(16)15-24(33)35-2)17-5-9-20(10-6-17)30-27(34)22-11-7-18-4-3-13-29-26(18)31-22/h3-4,7-8,11-14,17,20H,5-6,9-10,15H2,1-2H3,(H,30,34)
InChIKeyYOYHNPWBVJPOOY-UHFFFAOYSA-N
XLogP4.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate (CID 130422560) is methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate is COC(=O)Cn1c(C)c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate?
The InChIKey is YOYHNPWBVJPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-16-25(21-14-19(28)8-12-23(21)32(16)15-24(33)35-2)17-5-9-20(10-6-17)30-27(34)22-11-7-18-4-3-13-29-26(18)31-22/h3-4,7-8,11-14,17,20H,5-6,9-10,15H2,1-2H3,(H,30,34).
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate has a molecular weight of 474.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetate is sourced from PubChem (CID 130422560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).