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

C25H23FN4O3 — CID 130422546

IUPACmethyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc21
InChIInChI=1S/C25H23FN4O3/c1-14-23(19-12-17(26)6-8-21(19)30(14)13-22(31)33-2)16-10-18(11-16)28-25(32)20-7-5-15-4-3-9-27-24(15)29-20/h3-9,12,16,18H,10-11,13H2,1-2H3,(H,28,32)
InChIKeySCKMFVZGCPVECO-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.88
Rot. Bonds5

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

methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate (PubChem CID 130422546) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
PubChem CID130422546
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc21
InChIInChI=1S/C25H23FN4O3/c1-14-23(19-12-17(26)6-8-21(19)30(14)13-22(31)33-2)16-10-18(11-16)28-25(32)20-7-5-15-4-3-9-27-24(15)29-20/h3-9,12,16,18H,10-11,13H2,1-2H3,(H,28,32)
InChIKeySCKMFVZGCPVECO-UHFFFAOYSA-N
XLogP3.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.88
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-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate (CID 130422546) is methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate is COC(=O)Cn1c(C)c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate?
The InChIKey is SCKMFVZGCPVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-14-23(19-12-17(26)6-8-21(19)30(14)13-22(31)33-2)16-10-18(11-16)28-25(32)20-7-5-15-4-3-9-27-24(15)29-20/h3-9,12,16,18H,10-11,13H2,1-2H3,(H,28,32).
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate has a molecular weight of 446.48 g/mol, XLogP of 3.88, 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-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate is sourced from PubChem (CID 130422546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).