About tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate
tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 90129725) has the molecular formula C34H39N5O4
and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate |
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| PubChem CID | 90129725 |
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| Molecular Formula | C34H39N5O4 |
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| Molecular Weight | 581.72 g/mol |
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| Exact Mass | 581.30 |
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| IUPAC Name | tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc2c(c1)c(C1CC1)nn2CCN1CCOCC1 |
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| InChI | InChI=1S/C34H39N5O4/c1-34(2,3)43-33(41)36-28-13-11-25(23-7-5-4-6-8-23)22-29(28)35-32(40)26-12-14-30-27(21-26)31(24-9-10-24)37-39(30)16-15-38-17-19-42-20-18-38/h4-8,11-14,21-22,24H,9-10,15-20H2,1-3H3,(H,35,40)(H,36,41) |
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| InChIKey | SALFORFPNBESOK-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 97.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.72 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 90129725) is tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc2c(c1)c(C1CC1)nn2CCN1CCOCC1.
What is the InChIKey of tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is SALFORFPNBESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2,3)43-33(41)36-28-13-11-25(23-7-5-4-6-8-23)22-29(28)35-32(40)26-12-14-30-27(21-26)31(24-9-10-24)37-39(30)16-15-38-17-19-42-20-18-38/h4-8,11-14,21-22,24H,9-10,15-20H2,1-3H3,(H,35,40)(H,36,41).
What are the key properties of tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 90129725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).