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

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

5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide (PubChem CID 11577727) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name	5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
PubChem CID	11577727
Molecular Formula	C30H36N4O5S
Molecular Weight	564.71 g/mol
Exact Mass	564.24
IUPAC Name	5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
SMILES	C[C@H](Cc1ccc2[nH]c(C(=O)N(C)[C@@H](C)c3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChI	InChI=1S/C30H36N4O5S/c1-19(31-18-29(36)23-11-13-28(35)26(16-23)33-40(4,38)39)14-21-10-12-25-24(15-21)17-27(32-25)30(37)34(3)20(2)22-8-6-5-7-9-22/h5-13,15-17,19-20,29,31-33,35-36H,14,18H2,1-4H3/t19-,20+,29+/m1/s1
InChIKey	YNBWRXFDDGLYOH-IKDMDFKBSA-N
XLogP	4.33
TPSA	134.76 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide (CID 11577727) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)N(C)[C@@H](C)c3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide?

The InChIKey is YNBWRXFDDGLYOH-IKDMDFKBSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-19(31-18-29(36)23-11-13-28(35)26(16-23)33-40(4,38)39)14-21-10-12-25-24(15-21)17-27(32-25)30(37)34(3)20(2)22-8-6-5-7-9-22/h5-13,15-17,19-20,29,31-33,35-36H,14,18H2,1-4H3/t19-,20+,29+/m1/s1.

What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide?

5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 4.33, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11577727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).