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

C31H28F2N2O2 — CID 46085377

IUPAC[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(C)ccc3ccccc23)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C31H28F2N2O2/c1-4-34(5-2)31(36)37-29-15-14-28-24(30(29)22-12-13-26(32)27(33)18-22)16-17-35(28)19-25-20(3)10-11-21-8-6-7-9-23(21)25/h6-18H,4-5,19H2,1-3H3
InChIKeyUQBUTRIKUZTMOT-UHFFFAOYSA-N
MW498.57 g/mol
LogP7.94
Rot. Bonds6

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

[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085377) has the molecular formula C31H28F2N2O2 and a molecular weight of 498.57 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085377
Molecular FormulaC31H28F2N2O2
Molecular Weight498.57 g/mol
Exact Mass498.21
IUPAC Name[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(C)ccc3ccccc23)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C31H28F2N2O2/c1-4-34(5-2)31(36)37-29-15-14-28-24(30(29)22-12-13-26(32)27(33)18-22)16-17-35(28)19-25-20(3)10-11-21-8-6-7-9-23(21)25/h6-18H,4-5,19H2,1-3H3
InChIKeyUQBUTRIKUZTMOT-UHFFFAOYSA-N
XLogP7.94
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085377) is [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(C)ccc3ccccc23)c1-c1ccc(F)c(F)c1.
What is the InChIKey of [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is UQBUTRIKUZTMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O2/c1-4-34(5-2)31(36)37-29-15-14-28-24(30(29)22-12-13-26(32)27(33)18-22)16-17-35(28)19-25-20(3)10-11-21-8-6-7-9-23(21)25/h6-18H,4-5,19H2,1-3H3.
What are the key properties of [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 498.57 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).