5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide

C28H32N4O6S — CID 10392857

IUPAC5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
SMILESC[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C28H32N4O6S/c1-17(30-15-27(35)20-5-9-26(34)22(12-20)16-33)10-19-4-8-24-21(11-19)13-25(32-24)28(36)31-14-18-2-6-23(7-3-18)39(29,37)38/h2-9,11-13,17,27,30,32-35H,10,14-16H2,1H3,(H,31,36)(H2,29,37,38)/t17-,27+/m1/s1
InChIKeyPRFZKEKERRWRMV-CRYYWNKWSA-N
MW552.65 g/mol
LogP2.20
Rot. Bonds11

About 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide

5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 10392857) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
PubChem CID10392857
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
SMILESC[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C28H32N4O6S/c1-17(30-15-27(35)20-5-9-26(34)22(12-20)16-33)10-19-4-8-24-21(11-19)13-25(32-24)28(36)31-14-18-2-6-23(7-3-18)39(29,37)38/h2-9,11-13,17,27,30,32-35H,10,14-16H2,1H3,(H,31,36)(H2,29,37,38)/t17-,27+/m1/s1
InChIKeyPRFZKEKERRWRMV-CRYYWNKWSA-N
XLogP2.20
TPSA177.77 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide (CID 10392857) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide?
The InChIKey is PRFZKEKERRWRMV-CRYYWNKWSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-17(30-15-27(35)20-5-9-26(34)22(12-20)16-33)10-19-4-8-24-21(11-19)13-25(32-24)28(36)31-14-18-2-6-23(7-3-18)39(29,37)38/h2-9,11-13,17,27,30,32-35H,10,14-16H2,1H3,(H,31,36)(H2,29,37,38)/t17-,27+/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide?
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 2.20, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10392857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).