About N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 52933430) has the molecular formula C31H31N5O2
and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide |
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| PubChem CID | 52933430 |
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| Molecular Formula | C31H31N5O2 |
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| Molecular Weight | 505.62 g/mol |
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| Exact Mass | 505.25 |
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| IUPAC Name | N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide |
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| SMILES | COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCCC2c2ccccc2)c1 |
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| InChI | InChI=1S/C31H31N5O2/c1-38-25-10-5-7-21(15-25)17-32-31(37)30-27(20-36-14-6-11-29(36)22-8-3-2-4-9-22)26-13-12-23(16-28(26)35-30)24-18-33-34-19-24/h2-5,7-10,12-13,15-16,18-19,29,35H,6,11,14,17,20H2,1H3,(H,32,37)(H,33,34) |
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| InChIKey | ZBTXCFIAZYDZIZ-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 86.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.62 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 52933430) is N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COc1cccc(CNC(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2CN2CCCC2c2ccccc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is ZBTXCFIAZYDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-38-25-10-5-7-21(15-25)17-32-31(37)30-27(20-36-14-6-11-29(36)22-8-3-2-4-9-22)26-13-12-23(16-28(26)35-30)24-18-33-34-19-24/h2-5,7-10,12-13,15-16,18-19,29,35H,6,11,14,17,20H2,1H3,(H,32,37)(H,33,34).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[(2-phenylpyrrolidin-1-yl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 52933430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).