methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate

C28H30FN3O2 — CID 130422541

IUPACmethyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(C2CCC(NCc3ccc4ccccc4n3)CC2)c2cc(F)ccc21
InChIInChI=1S/C28H30FN3O2/c1-18-28(24-15-21(29)10-14-26(24)32(18)17-27(33)34-2)20-8-11-22(12-9-20)30-16-23-13-7-19-5-3-4-6-25(19)31-23/h3-7,10,13-15,20,22,30H,8-9,11-12,16-17H2,1-2H3
InChIKeyNWEBEWJVZNKCLT-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.63
Rot. Bonds6

About methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate

methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate (PubChem CID 130422541) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
PubChem CID130422541
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(C2CCC(NCc3ccc4ccccc4n3)CC2)c2cc(F)ccc21
InChIInChI=1S/C28H30FN3O2/c1-18-28(24-15-21(29)10-14-26(24)32(18)17-27(33)34-2)20-8-11-22(12-9-20)30-16-23-13-7-19-5-3-4-6-25(19)31-23/h3-7,10,13-15,20,22,30H,8-9,11-12,16-17H2,1-2H3
InChIKeyNWEBEWJVZNKCLT-UHFFFAOYSA-N
XLogP5.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
CID 130433721
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate
CID 130440217
sodium;2-[3-[4-[acetyl(quinolin-2-ylmethyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-[(5-methylnaphthalene-1-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(2-quinolin-2-ylacetyl)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate
CID 161357759
methyl 2-[5-fluoro-2-methyl-3-[3-(1,8-naphthyridine-2-carbonylamino)cyclobutyl]indol-1-yl]acetate
CID 130422546
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422447
sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
CID 24743480
2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[hydroxy(quinolin-2-yl)methyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
CID 157161259
N-(quinolin-2-ylmethyl)cyclohexanamine
CID 28774764
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-(quinoline-5-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;methane;trihydrochloride
CID 158879971
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
CID 145030258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate (CID 130422541) is methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate is COC(=O)Cn1c(C)c(C2CCC(NCc3ccc4ccccc4n3)CC2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
The InChIKey is NWEBEWJVZNKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-18-28(24-15-21(29)10-14-26(24)32(18)17-27(33)34-2)20-8-11-22(12-9-20)30-16-23-13-7-19-5-3-4-6-25(19)31-23/h3-7,10,13-15,20,22,30H,8-9,11-12,16-17H2,1-2H3.
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate has a molecular weight of 459.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-3-[4-(quinolin-2-ylmethylamino)cyclohexyl]indol-1-yl]acetate is sourced from PubChem (CID 130422541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).