About 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide (PubChem CID 10390752) has the molecular formula C29H33N3O4
and a molecular weight of 487.60 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide |
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| PubChem CID | 10390752 |
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| Molecular Formula | C29H33N3O4 |
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| Molecular Weight | 487.60 g/mol |
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| Exact Mass | 487.25 |
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| IUPAC Name | 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide |
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| SMILES | C[C@H](Cc1ccc2[nH]c(C(=O)N[C@H](C)c3ccccc3)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1 |
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| InChI | InChI=1S/C29H33N3O4/c1-18(30-16-28(35)22-9-11-27(34)24(14-22)17-33)12-20-8-10-25-23(13-20)15-26(32-25)29(36)31-19(2)21-6-4-3-5-7-21/h3-11,13-15,18-19,28,30,32-35H,12,16-17H2,1-2H3,(H,31,36)/t18-,19-,28+/m1/s1 |
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| InChIKey | QHXSVDZSGRYWKE-BCRFLOQVSA-N |
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| XLogP | 4.11 |
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| TPSA | 117.61 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.60 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
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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-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide (CID 10390752) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)N[C@H](C)c3ccccc3)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-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide?
The InChIKey is QHXSVDZSGRYWKE-BCRFLOQVSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-18(30-16-28(35)22-9-11-27(34)24(14-22)17-33)12-20-8-10-25-23(13-20)15-26(32-25)29(36)31-19(2)21-6-4-3-5-7-21/h3-11,13-15,18-19,28,30,32-35H,12,16-17H2,1-2H3,(H,31,36)/t18-,19-,28+/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide?
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.11, 10 rotatable bonds, 6 hydrogen bond donors, and 5 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-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10390752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).