5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid

C28H30BrN3O5S — CID 19079579

IUPAC5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(C)(=O)=O)c1)NCC(O)c1cccc(Br)c1
InChIInChI=1S/C28H30BrN3O5S/c1-18(30-16-27(33)21-6-4-7-23(29)14-21)11-19-9-10-25-22(12-19)15-26(28(34)35)32(25)17-20-5-3-8-24(13-20)31-38(2,36)37/h3-10,12-15,18,27,30-31,33H,11,16-17H2,1-2H3,(H,34,35)
InChIKeyMGNIUKFAJFOOEN-UHFFFAOYSA-N
MW600.54 g/mol
LogP4.78
Rot. Bonds11

About 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079579) has the molecular formula C28H30BrN3O5S and a molecular weight of 600.54 g/mol. Its IUPAC name is 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
PubChem CID19079579
Molecular FormulaC28H30BrN3O5S
Molecular Weight600.54 g/mol
Exact Mass599.11
IUPAC Name5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(C)(=O)=O)c1)NCC(O)c1cccc(Br)c1
InChIInChI=1S/C28H30BrN3O5S/c1-18(30-16-27(33)21-6-4-7-23(29)14-21)11-19-9-10-25-22(12-19)15-26(28(34)35)32(25)17-20-5-3-8-24(13-20)31-38(2,36)37/h3-10,12-15,18,27,30-31,33H,11,16-17H2,1-2H3,(H,34,35)
InChIKeyMGNIUKFAJFOOEN-UHFFFAOYSA-N
XLogP4.78
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.54
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
CID 19079811
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 19079733
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079716
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
CID 19079640
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylic acid
CID 19079700
[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
CID 67692479
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
CID 19079658
5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 54330108
1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid (CID 19079579) is 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(C)(=O)=O)c1)NCC(O)c1cccc(Br)c1.
What is the InChIKey of 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is MGNIUKFAJFOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5S/c1-18(30-16-27(33)21-6-4-7-23(29)14-21)11-19-9-10-25-22(12-19)15-26(28(34)35)32(25)17-20-5-3-8-24(13-20)31-38(2,36)37/h3-10,12-15,18,27,30-31,33H,11,16-17H2,1-2H3,(H,34,35).
What are the key properties of 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 600.54 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).