5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid

C29H33N3O6S — CID 19079716

IUPAC5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(NS(C)(=O)=O)cc1)NCC(O)COc1ccccc1
InChIInChI=1S/C29H33N3O6S/c1-20(30-17-25(33)19-38-26-6-4-3-5-7-26)14-22-10-13-27-23(15-22)16-28(29(34)35)32(27)18-21-8-11-24(12-9-21)31-39(2,36)37/h3-13,15-16,20,25,30-31,33H,14,17-19H2,1-2H3,(H,34,35)
InChIKeyWLJNQLOBIKRAMG-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.72
Rot. Bonds13

About 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid

5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079716) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
PubChem CID19079716
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(NS(C)(=O)=O)cc1)NCC(O)COc1ccccc1
InChIInChI=1S/C29H33N3O6S/c1-20(30-17-25(33)19-38-26-6-4-3-5-7-26)14-22-10-13-27-23(15-22)16-28(29(34)35)32(27)18-21-8-11-24(12-9-21)31-39(2,36)37/h3-13,15-16,20,25,30-31,33H,14,17-19H2,1-2H3,(H,34,35)
InChIKeyWLJNQLOBIKRAMG-UHFFFAOYSA-N
XLogP3.72
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylic acid
CID 19079700
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid (CID 19079716) is 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(NS(C)(=O)=O)cc1)NCC(O)COc1ccccc1.
What is the InChIKey of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is WLJNQLOBIKRAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-20(30-17-25(33)19-38-26-6-4-3-5-7-26)14-22-10-13-27-23(15-22)16-28(29(34)35)32(27)18-21-8-11-24(12-9-21)31-39(2,36)37/h3-13,15-16,20,25,30-31,33H,14,17-19H2,1-2H3,(H,34,35).
What are the key properties of 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 551.67 g/mol, XLogP of 3.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]-1-[[4-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).