methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate

C32H32FN3O4 — CID 3190882

IUPACmethyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C32H32FN3O4/c1-40-32(39)21-15-17-24(18-16-21)36(29(37)19-22-20-34-28-14-8-6-11-25(22)28)30(26-12-5-7-13-27(26)33)31(38)35-23-9-3-2-4-10-23/h5-8,11-18,20,23,30,34H,2-4,9-10,19H2,1H3,(H,35,38)
InChIKeyIHXSXWCTXAUIJY-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.86
Rot. Bonds8

About methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate

methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 3190882) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID3190882
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Namemethyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C32H32FN3O4/c1-40-32(39)21-15-17-24(18-16-21)36(29(37)19-22-20-34-28-14-8-6-11-25(22)28)30(26-12-5-7-13-27(26)33)31(38)35-23-9-3-2-4-10-23/h5-8,11-18,20,23,30,34H,2-4,9-10,19H2,1H3,(H,35,38)
InChIKeyIHXSXWCTXAUIJY-UHFFFAOYSA-N
XLogP5.86
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (CID 3190882) is methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is IHXSXWCTXAUIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-40-32(39)21-15-17-24(18-16-21)36(29(37)19-22-20-34-28-14-8-6-11-25(22)28)30(26-12-5-7-13-27(26)33)31(38)35-23-9-3-2-4-10-23/h5-8,11-18,20,23,30,34H,2-4,9-10,19H2,1H3,(H,35,38).
What are the key properties of methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 541.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3190882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).