About 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane (PubChem CID 163372693) has the molecular formula C28H31BrClN5O3
and a molecular weight of 600.95 g/mol. Its IUPAC name is 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane.
Molecular Properties
| Compound Name | 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane |
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| PubChem CID | 163372693 |
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| Molecular Formula | C28H31BrClN5O3 |
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| Molecular Weight | 600.95 g/mol |
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| Exact Mass | 599.13 |
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| IUPAC Name | 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane |
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| SMILES | CC(C)C.CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1cc2c(Br)ccc(Cl)c2[nH]1 |
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| InChI | InChI=1S/C24H21BrClN5O3.C4H10/c1-30(24(34)20-10-17-18(25)7-8-19(26)22(17)29-20)13-21(32)31-12-14(9-16(31)11-27)23(33)28-15-5-3-2-4-6-15;1-4(2)3/h2-8,10,14,16,29H,9,12-13H2,1H3,(H,28,33);4H,1-3H3 |
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| InChIKey | VQKMVBYSXHXDEX-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 109.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 600.95 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane?
The IUPAC name of 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane (CID 163372693) is 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane.
What is the SMILES notation for 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane?
The canonical SMILES for 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane is CC(C)C.CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1cc2c(Br)ccc(Cl)c2[nH]1.
What is the InChIKey of 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane?
The InChIKey is VQKMVBYSXHXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN5O3.C4H10/c1-30(24(34)20-10-17-18(25)7-8-19(26)22(17)29-20)13-21(32)31-12-14(9-16(31)11-27)23(33)28-15-5-3-2-4-6-15;1-4(2)3/h2-8,10,14,16,29H,9,12-13H2,1H3,(H,28,33);4H,1-3H3.
What are the key properties of 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane?
4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane has a molecular weight of 600.95 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide;2-methylpropane is sourced from PubChem (CID 163372693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).