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

C28H29FN2O4 — CID 46085597

IUPAC[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2F)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H29FN2O4/c1-5-30(6-2)28(32)35-25-14-12-23-21(15-16-31(23)18-20-9-7-8-10-22(20)29)27(25)19-11-13-24(33-3)26(17-19)34-4/h7-17H,5-6,18H2,1-4H3
InChIKeyQURKPNQYYCWBFP-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.35
Rot. Bonds8

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

[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085597) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085597
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2F)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H29FN2O4/c1-5-30(6-2)28(32)35-25-14-12-23-21(15-16-31(23)18-20-9-7-8-10-22(20)29)27(25)19-11-13-24(33-3)26(17-19)34-4/h7-17H,5-6,18H2,1-4H3
InChIKeyQURKPNQYYCWBFP-UHFFFAOYSA-N
XLogP6.35
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085337
[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085322
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009
[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-[(2,4-difluorobenzoyl)amino]-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086201
[1-[(2,4-dimethylphenyl)methyl]-4-(4-methoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085536
[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085003
[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085377
[1-[(2-bromophenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46102020

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085597) is [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2F)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is QURKPNQYYCWBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-5-30(6-2)28(32)35-25-14-12-23-21(15-16-31(23)18-20-9-7-8-10-22(20)29)27(25)19-11-13-24(33-3)26(17-19)34-4/h7-17H,5-6,18H2,1-4H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 476.55 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).