About N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 73053058) has the molecular formula C29H30N6O4
and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide |
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| PubChem CID | 73053058 |
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| Molecular Formula | C29H30N6O4 |
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| Molecular Weight | 526.60 g/mol |
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| Exact Mass | 526.23 |
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| IUPAC Name | N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide |
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| SMILES | C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1 |
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| InChI | InChI=1S/C29H30N6O4/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38)/t20-/m1/s1 |
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| InChIKey | VAEZXJUMTUVIMB-HXUWFJFHSA-N |
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| XLogP | 3.75 |
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| TPSA | 124.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.60 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 73053058) is N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1.
What is the InChIKey of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is VAEZXJUMTUVIMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38)/t20-/m1/s1.
What are the key properties of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 73053058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).