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

C26H25FN4O3 — CID 130422441

IUPAC2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H25FN4O3/c1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21/h2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33)
InChIKeyYQOLDORBEYWDKN-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.57
Rot. Bonds5

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

2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (PubChem CID 130422441) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
PubChem CID130422441
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H25FN4O3/c1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21/h2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33)
InChIKeyYQOLDORBEYWDKN-UHFFFAOYSA-N
XLogP4.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.57
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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid (CID 130422441) is 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
The InChIKey is YQOLDORBEYWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21/h2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid has a molecular weight of 460.51 g/mol, XLogP of 4.57, 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-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).