2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid

C28H28FN3O3 — CID 130422512

IUPAC2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C28H28FN3O3/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34)
InChIKeyPNVCSZVETCKDCN-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.52
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid (PubChem CID 130422512) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid
PubChem CID130422512
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid
SMILESCc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C28H28FN3O3/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34)
InChIKeyPNVCSZVETCKDCN-UHFFFAOYSA-N
XLogP5.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid (CID 130422512) is 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid is Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid?
The InChIKey is PNVCSZVETCKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34).
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid has a molecular weight of 473.55 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).