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

C28H28ClFN2O4 — CID 46085416

IUPAC[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(OC)cc(OC)c2)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H28ClFN2O4/c1-5-31(6-2)28(33)36-26-10-9-25-22(27(26)19-7-8-24(30)23(29)15-19)11-12-32(25)17-18-13-20(34-3)16-21(14-18)35-4/h7-16H,5-6,17H2,1-4H3
InChIKeyJRDBRIXNRSGOGW-UHFFFAOYSA-N
MW510.99 g/mol
LogP7.01
Rot. Bonds8

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

[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085416) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085416
Molecular FormulaC28H28ClFN2O4
Molecular Weight510.99 g/mol
Exact Mass510.17
IUPAC Name[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(OC)cc(OC)c2)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H28ClFN2O4/c1-5-31(6-2)28(33)36-26-10-9-25-22(27(26)19-7-8-24(30)23(29)15-19)11-12-32(25)17-18-13-20(34-3)16-21(14-18)35-4/h7-16H,5-6,17H2,1-4H3
InChIKeyJRDBRIXNRSGOGW-UHFFFAOYSA-N
XLogP7.01
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085383
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085343
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609
[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085597
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085337
[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085377
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[1-[(2,4-dimethylphenyl)methyl]-4-(4-methoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085536

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085416) is [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(OC)cc(OC)c2)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is JRDBRIXNRSGOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c1-5-31(6-2)28(33)36-26-10-9-25-22(27(26)19-7-8-24(30)23(29)15-19)11-12-32(25)17-18-13-20(34-3)16-21(14-18)35-4/h7-16H,5-6,17H2,1-4H3.
What are the key properties of [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 510.99 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).