About (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
(1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine (PubChem CID 159182497) has the molecular formula C45H48Cl2N10O5S
and a molecular weight of 911.92 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine.
Molecular Properties
| Compound Name | (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine |
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| PubChem CID | 159182497 |
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| Molecular Formula | C45H48Cl2N10O5S |
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| Molecular Weight | 911.92 g/mol |
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| Exact Mass | 910.29 |
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| IUPAC Name | (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine |
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| SMILES | CC(=O)N1CCC(OS(C)(=O)=O)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)CC3)c2cc1C |
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| InChI | InChI=1S/C22H22ClN5O.C15H11ClN4.C8H15NO4S/c1-13-8-21-16(9-20(13)25-3)18(17-10-26-11-19(24)22(17)23)12-28(21)15-4-6-27(7-5-15)14(2)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-7(10)9-5-3-8(4-6-9)13-14(2,11)12/h8-12,15H,4-7,24H2,1-2H3;3-7,20H,17H2,1H3;8H,3-6H2,1-2H3 |
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| InChIKey | KNBQLPVNHRSYIO-UHFFFAOYSA-N |
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| XLogP | 9.28 |
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| TPSA | 191.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 911.92 |
| LogP ≤ 5 | 9.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
The IUPAC name of (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine (CID 159182497) is (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine.
What is the SMILES notation for (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
The canonical SMILES for (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine is CC(=O)N1CCC(OS(C)(=O)=O)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)CC3)c2cc1C.
What is the InChIKey of (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
The InChIKey is KNBQLPVNHRSYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.C15H11ClN4.C8H15NO4S/c1-13-8-21-16(9-20(13)25-3)18(17-10-26-11-19(24)22(17)23)12-28(21)15-4-6-27(7-5-15)14(2)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-7(10)9-5-3-8(4-6-9)13-14(2,11)12/h8-12,15H,4-7,24H2,1-2H3;3-7,20H,17H2,1H3;8H,3-6H2,1-2H3.
What are the key properties of (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?
(1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine has a molecular weight of 911.92 g/mol, XLogP of 9.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) methanesulfonate;1-[4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine is sourced from PubChem (CID 159182497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).