[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate

C23H25ClFN3O3 — CID 46086039

IUPAC[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)C(C)Cl
InChIInChI=1S/C23H25ClFN3O3/c1-4-27(5-2)23(30)31-20-10-9-19-18(21(20)26-22(29)15(3)24)11-12-28(19)14-16-7-6-8-17(25)13-16/h6-13,15H,4-5,14H2,1-3H3,(H,26,29)
InChIKeyADFMPLOLPMBJRH-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.24
Rot. Bonds7

About [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate

[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086039) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086039
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)C(C)Cl
InChIInChI=1S/C23H25ClFN3O3/c1-4-27(5-2)23(30)31-20-10-9-19-18(21(20)26-22(29)15(3)24)11-12-28(19)14-16-7-6-8-17(25)13-16/h6-13,15H,4-5,14H2,1-3H3,(H,26,29)
InChIKeyADFMPLOLPMBJRH-UHFFFAOYSA-N
XLogP5.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46086039) is [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)C(C)Cl.
What is the InChIKey of [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is ADFMPLOLPMBJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-4-27(5-2)23(30)31-20-10-9-19-18(21(20)26-22(29)15(3)24)11-12-28(19)14-16-7-6-8-17(25)13-16/h6-13,15H,4-5,14H2,1-3H3,(H,26,29).
What are the key properties of [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 445.92 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).