About [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 134409127) has the molecular formula C34H37N5O4
and a molecular weight of 579.70 g/mol. Its IUPAC name is [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 134409127 |
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| Molecular Formula | C34H37N5O4 |
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| Molecular Weight | 579.70 g/mol |
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| Exact Mass | 579.28 |
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| IUPAC Name | [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone |
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| SMILES | Cc1cc(Oc2cccc(C(C)(C)C)c2)ccc1-n1ncc(C(O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N |
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| InChI | InChI=1S/C34H37N5O4/c1-21-16-26(43-25-7-5-6-24(19-25)34(2,3)4)9-11-30(21)39-32(35)27(20-36-39)31(40)29-18-23-17-22(8-10-28(23)37-29)33(41)38-12-14-42-15-13-38/h5-11,16-20,31,37,40H,12-15,35H2,1-4H3 |
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| InChIKey | LKYICLBWSHZAMJ-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 118.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 579.70 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 134409127) is [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Cc1cc(Oc2cccc(C(C)(C)C)c2)ccc1-n1ncc(C(O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is LKYICLBWSHZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-21-16-26(43-25-7-5-6-24(19-25)34(2,3)4)9-11-30(21)39-32(35)27(20-36-39)31(40)29-18-23-17-22(8-10-28(23)37-29)33(41)38-12-14-42-15-13-38/h5-11,16-20,31,37,40H,12-15,35H2,1-4H3.
What are the key properties of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 579.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134409127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).