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

C27H21F4N3O2 — CID 46085003

IUPAC[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)c(F)c(F)c2F)c1-c1ccc(C#N)cc1
InChIInChI=1S/C27H21F4N3O2/c1-3-33(4-2)27(35)36-22-10-9-21-19(23(22)17-7-5-16(14-32)6-8-17)11-12-34(21)15-18-13-20(28)25(30)26(31)24(18)29/h5-13H,3-4,15H2,1-2H3
InChIKeyJKGZHQFKWAOOKF-UHFFFAOYSA-N
MW495.48 g/mol
LogP6.63
Rot. Bonds6

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

[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085003) has the molecular formula C27H21F4N3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085003
Molecular FormulaC27H21F4N3O2
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Name[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)c(F)c(F)c2F)c1-c1ccc(C#N)cc1
InChIInChI=1S/C27H21F4N3O2/c1-3-33(4-2)27(35)36-22-10-9-21-19(23(22)17-7-5-16(14-32)6-8-17)11-12-34(21)15-18-13-20(28)25(30)26(31)24(18)29/h5-13H,3-4,15H2,1-2H3
InChIKeyJKGZHQFKWAOOKF-UHFFFAOYSA-N
XLogP6.63
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085003) is [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)c(F)c(F)c2F)c1-c1ccc(C#N)cc1.
What is the InChIKey of [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is JKGZHQFKWAOOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2/c1-3-33(4-2)27(35)36-22-10-9-21-19(23(22)17-7-5-16(14-32)6-8-17)11-12-34(21)15-18-13-20(28)25(30)26(31)24(18)29/h5-13H,3-4,15H2,1-2H3.
What are the key properties of [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 495.48 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).