methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate

C26H28ClFN2O3 — CID 58306826

IUPACmethyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)NC(=O)c2ccc(F)c3ccn(Cc4ccc(Cl)cc4)c23)CC1
InChIInChI=1S/C26H28ClFN2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)22-11-12-23(28)21-13-14-30(24(21)22)15-17-3-9-20(27)10-4-17/h3-4,9-14,16,18-19H,5-8,15H2,1-2H3,(H,29,31)
InChIKeyBGIXXINXIIRTAE-UHFFFAOYSA-N
MW470.97 g/mol
LogP5.58
Rot. Bonds6

About methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate

methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate (PubChem CID 58306826) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
PubChem CID58306826
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Namemethyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)NC(=O)c2ccc(F)c3ccn(Cc4ccc(Cl)cc4)c23)CC1
InChIInChI=1S/C26H28ClFN2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)22-11-12-23(28)21-13-14-30(24(21)22)15-17-3-9-20(27)10-4-17/h3-4,9-14,16,18-19H,5-8,15H2,1-2H3,(H,29,31)
InChIKeyBGIXXINXIIRTAE-UHFFFAOYSA-N
XLogP5.58
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate (CID 58306826) is methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(C)NC(=O)c2ccc(F)c3ccn(Cc4ccc(Cl)cc4)c23)CC1.
What is the InChIKey of methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
The InChIKey is BGIXXINXIIRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c1-16(18-5-7-19(8-6-18)26(32)33-2)29-25(31)22-11-12-23(28)21-13-14-30(24(21)22)15-17-3-9-20(27)10-4-17/h3-4,9-14,16,18-19H,5-8,15H2,1-2H3,(H,29,31).
What are the key properties of methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate?
methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate has a molecular weight of 470.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).