[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate

C29H31FN2O2 — CID 46085009

IUPAC[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2C)c1-c1cc(C)cc(C)c1
InChIInChI=1S/C29H31FN2O2/c1-6-31(7-2)29(33)34-27-11-10-26-25(28(27)22-15-19(3)14-20(4)16-22)12-13-32(26)18-23-17-24(30)9-8-21(23)5/h8-17H,6-7,18H2,1-5H3
InChIKeyKXKXGZJXZQMMGX-UHFFFAOYSA-N
MW458.58 g/mol
LogP7.26
Rot. Bonds6

About [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate

[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085009) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085009
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2C)c1-c1cc(C)cc(C)c1
InChIInChI=1S/C29H31FN2O2/c1-6-31(7-2)29(33)34-27-11-10-26-25(28(27)22-15-19(3)14-20(4)16-22)12-13-32(26)18-23-17-24(30)9-8-21(23)5/h8-17H,6-7,18H2,1-5H3
InChIKeyKXKXGZJXZQMMGX-UHFFFAOYSA-N
XLogP7.26
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085009) is [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2C)c1-c1cc(C)cc(C)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is KXKXGZJXZQMMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-6-31(7-2)29(33)34-27-11-10-26-25(28(27)22-15-19(3)14-20(4)16-22)12-13-32(26)18-23-17-24(30)9-8-21(23)5/h8-17H,6-7,18H2,1-5H3.
What are the key properties of [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 458.58 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).