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

C28H31FN4O5S — CID 11497701

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

N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (PubChem CID 11497701) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
• PubChem CID: 11497701
• Molecular Formula: C28H31FN4O5S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
• SMILES: C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(F)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C28H31FN4O5S/c1-17(30-16-27(35)20-6-10-26(34)24(13-20)33-39(2,37)38)11-19-5-9-23-21(12-19)14-25(32-23)28(36)31-15-18-3-7-22(29)8-4-18/h3-10,12-14,17,27,30,32-35H,11,15-16H2,1-2H3,(H,31,36)/t17-,27+/m1/s1
• InChIKey: MJDVGXXRWILUGD-CRYYWNKWSA-N
• XLogP: 3.57
• TPSA: 143.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (CID 11497701) is N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccc(F)cc3)cc2c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

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

The InChIKey is MJDVGXXRWILUGD-CRYYWNKWSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-17(30-16-27(35)20-6-10-26(34)24(13-20)33-39(2,37)38)11-19-5-9-23-21(12-19)14-25(32-23)28(36)31-15-18-3-7-22(29)8-4-18/h3-10,12-14,17,27,30,32-35H,11,15-16H2,1-2H3,(H,31,36)/t17-,27+/m1/s1.

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

N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 3.57, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11497701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).