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'}

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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).