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

C30H32FN3O6 — CID 46086041

IUPAC[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H32FN3O6/c1-6-33(7-2)30(36)40-24-12-11-23-22(13-14-34(23)18-19-9-8-10-21(31)15-19)27(24)32-29(35)20-16-25(37-3)28(39-5)26(17-20)38-4/h8-17H,6-7,18H2,1-5H3,(H,32,35)
InChIKeyJQICCXOFGVYXLU-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.95
Rot. Bonds10

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

[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086041) has the molecular formula C30H32FN3O6 and a molecular weight of 549.60 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086041
Molecular FormulaC30H32FN3O6
Molecular Weight549.60 g/mol
Exact Mass549.23
IUPAC Name[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H32FN3O6/c1-6-33(7-2)30(36)40-24-12-11-23-22(13-14-34(23)18-19-9-8-10-21(31)15-19)27(24)32-29(35)20-16-25(37-3)28(39-5)26(17-20)38-4/h8-17H,6-7,18H2,1-5H3,(H,32,35)
InChIKeyJQICCXOFGVYXLU-UHFFFAOYSA-N
XLogP5.95
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate (CID 46086041) is [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2)c1NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is JQICCXOFGVYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O6/c1-6-33(7-2)30(36)40-24-12-11-23-22(13-14-34(23)18-19-9-8-10-21(31)15-19)27(24)32-29(35)20-16-25(37-3)28(39-5)26(17-20)38-4/h8-17H,6-7,18H2,1-5H3,(H,32,35).
What are the key properties of [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 549.60 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-4-[(3,4,5-trimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).