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

C28H28F2N2O4 — CID 46085410

IUPAC[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H28F2N2O4/c1-5-31(6-2)28(33)36-25-12-10-23-20(27(25)19-8-11-24(34-3)26(16-19)35-4)13-14-32(23)17-18-7-9-21(29)22(30)15-18/h7-16H,5-6,17H2,1-4H3
InChIKeyOWLILUDAQPKBJT-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.49
Rot. Bonds8

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

[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085410) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085410
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H28F2N2O4/c1-5-31(6-2)28(33)36-25-12-10-23-20(27(25)19-8-11-24(34-3)26(16-19)35-4)13-14-32(23)17-18-7-9-21(29)22(30)15-18/h7-16H,5-6,17H2,1-4H3
InChIKeyOWLILUDAQPKBJT-UHFFFAOYSA-N
XLogP6.49
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085597
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609
[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085343
[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085322
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411
[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-[(4-chlorophenyl)methyl]-4-[(3,4-dimethoxybenzoyl)amino]indol-5-yl] N,N-diethylcarbamate
CID 46086160
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-[(3,4-dimethoxybenzoyl)amino]-1-[(4-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086150
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085410) is [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is OWLILUDAQPKBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4/c1-5-31(6-2)28(33)36-25-12-10-23-20(27(25)19-8-11-24(34-3)26(16-19)35-4)13-14-32(23)17-18-7-9-21(29)22(30)15-18/h7-16H,5-6,17H2,1-4H3.
What are the key properties of [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 494.54 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).