[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate

C29H27ClF4N2O4 — CID 46085337

IUPAC[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)cc(Cl)c2F)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H27ClF4N2O4/c1-5-35(6-2)28(37)40-24-10-8-22-20(26(24)17-7-9-23(38-3)25(14-17)39-4)11-12-36(22)16-18-13-19(29(32,33)34)15-21(30)27(18)31/h7-15H,5-6,16H2,1-4H3
InChIKeyFZZXHLWFRVFALA-UHFFFAOYSA-N
MW578.99 g/mol
LogP8.03
Rot. Bonds8

About [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate

[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085337) has the molecular formula C29H27ClF4N2O4 and a molecular weight of 578.99 g/mol. Its IUPAC name is [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085337
Molecular FormulaC29H27ClF4N2O4
Molecular Weight578.99 g/mol
Exact Mass578.16
IUPAC Name[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)cc(Cl)c2F)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H27ClF4N2O4/c1-5-35(6-2)28(37)40-24-10-8-22-20(26(24)17-7-9-23(38-3)25(14-17)39-4)11-12-36(22)16-18-13-19(29(32,33)34)15-21(30)27(18)31/h7-15H,5-6,16H2,1-4H3
InChIKeyFZZXHLWFRVFALA-UHFFFAOYSA-N
XLogP8.03
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.99
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085337) is [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)cc(Cl)c2F)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is FZZXHLWFRVFALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N2O4/c1-5-35(6-2)28(37)40-24-10-8-22-20(26(24)17-7-9-23(38-3)25(14-17)39-4)11-12-36(22)16-18-13-19(29(32,33)34)15-21(30)27(18)31/h7-15H,5-6,16H2,1-4H3.
What are the key properties of [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 578.99 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).