About 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 118901203) has the molecular formula C32H37N7O3
and a molecular weight of 567.69 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide |
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| PubChem CID | 118901203 |
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| Molecular Formula | C32H37N7O3 |
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| Molecular Weight | 567.69 g/mol |
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| Exact Mass | 567.30 |
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| IUPAC Name | 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide |
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| SMILES | CNC(=O)n1ccc2cc(N(CC(=O)N(C)C)c3ccnc(NC(=O)c4ccc(C5CCN(C)CC5)cc4)c3)ccc21 |
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| InChI | InChI=1S/C32H37N7O3/c1-33-32(42)38-18-14-25-19-26(9-10-28(25)38)39(21-30(40)36(2)3)27-11-15-34-29(20-27)35-31(41)24-7-5-22(6-8-24)23-12-16-37(4)17-13-23/h5-11,14-15,18-20,23H,12-13,16-17,21H2,1-4H3,(H,33,42)(H,34,35,41) |
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| InChIKey | YTFWOZXGKNHREJ-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 102.81 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.69 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 118901203) is 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(CC(=O)N(C)C)c3ccnc(NC(=O)c4ccc(C5CCN(C)CC5)cc4)c3)ccc21.
What is the InChIKey of 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is YTFWOZXGKNHREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-33-32(42)38-18-14-25-19-26(9-10-28(25)38)39(21-30(40)36(2)3)27-11-15-34-29(20-27)35-31(41)24-7-5-22(6-8-24)23-12-16-37(4)17-13-23/h5-11,14-15,18-20,23H,12-13,16-17,21H2,1-4H3,(H,33,42)(H,34,35,41).
What are the key properties of 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)-2-oxoethyl]-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).