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

C24H21FN4O3 — CID 130422473

IUPAC2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid
SMILESCc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H21FN4O3/c1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19/h2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31)
InChIKeyHNQGAPAJIFAAMT-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.79
Rot. Bonds5

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

2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid (PubChem CID 130422473) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid
PubChem CID130422473
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid
SMILESCc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H21FN4O3/c1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19/h2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31)
InChIKeyHNQGAPAJIFAAMT-UHFFFAOYSA-N
XLogP3.79
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid (CID 130422473) is 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid is Cc1c(C2CC(NC(=O)c3ccc4cccnc4n3)C2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid?
The InChIKey is HNQGAPAJIFAAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-13-22(18-11-16(25)5-7-20(18)29(13)12-21(30)31)15-9-17(10-15)27-24(32)19-6-4-14-3-2-8-26-23(14)28-19/h2-8,11,15,17H,9-10,12H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid has a molecular weight of 432.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).