4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline

C31H30FN3O — CID 155516504

IUPAC4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline
SMILESCN(Cc1ccc(Oc2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12
InChIInChI=1S/C31H30FN3O/c1-34(20-23-8-15-29(16-9-23)36-28-6-4-3-5-7-28)21-25-22-35(2)31-17-10-24(18-30(25)31)19-33-27-13-11-26(32)12-14-27/h3-18,22,33H,19-21H2,1-2H3
InChIKeyXBNIBBRUHCMJPX-UHFFFAOYSA-N
MW479.60 g/mol
LogP7.35
Rot. Bonds9

About 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline

4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline (PubChem CID 155516504) has the molecular formula C31H30FN3O and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline
PubChem CID155516504
Molecular FormulaC31H30FN3O
Molecular Weight479.60 g/mol
Exact Mass479.24
IUPAC Name4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline
SMILESCN(Cc1ccc(Oc2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12
InChIInChI=1S/C31H30FN3O/c1-34(20-23-8-15-29(16-9-23)36-28-6-4-3-5-7-28)21-25-22-35(2)31-17-10-24(18-30(25)31)19-33-27-13-11-26(32)12-14-27/h3-18,22,33H,19-21H2,1-2H3
InChIKeyXBNIBBRUHCMJPX-UHFFFAOYSA-N
XLogP7.35
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline (CID 155516504) is 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline is CN(Cc1ccc(Oc2ccccc2)cc1)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12.
What is the InChIKey of 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline?
The InChIKey is XBNIBBRUHCMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O/c1-34(20-23-8-15-29(16-9-23)36-28-6-4-3-5-7-28)21-25-22-35(2)31-17-10-24(18-30(25)31)19-33-27-13-11-26(32)12-14-27/h3-18,22,33H,19-21H2,1-2H3.
What are the key properties of 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline?
4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline has a molecular weight of 479.60 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline is sourced from PubChem (CID 155516504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).