methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate

C26H22ClFN2O3 — CID 58306581

IUPACmethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(F)cc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C26H22ClFN2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)23-14-22(28)13-20-11-12-30(24(20)23)15-17-3-9-21(27)10-4-17/h3-14,16H,15H2,1-2H3,(H,29,31)/t16-/m0/s1
InChIKeyVRUUAXFQHLAEEU-INIZCTEOSA-N
MW464.92 g/mol
LogP5.76
Rot. Bonds6

About methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 58306581) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
PubChem CID58306581
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(F)cc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C26H22ClFN2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)23-14-22(28)13-20-11-12-30(24(20)23)15-17-3-9-21(27)10-4-17/h3-14,16H,15H2,1-2H3,(H,29,31)/t16-/m0/s1
InChIKeyVRUUAXFQHLAEEU-INIZCTEOSA-N
XLogP5.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate (CID 58306581) is methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(F)cc3ccn(Cc4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is VRUUAXFQHLAEEU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)23-14-22(28)13-20-11-12-30(24(20)23)15-17-3-9-21(27)10-4-17/h3-14,16H,15H2,1-2H3,(H,29,31)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 464.92 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58306581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).