About tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate
tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate (PubChem CID 129185752) has the molecular formula C38H45ClF3N5O4
and a molecular weight of 728.26 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate |
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| PubChem CID | 129185752 |
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| Molecular Formula | C38H45ClF3N5O4 |
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| Molecular Weight | 728.26 g/mol |
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| Exact Mass | 727.31 |
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| IUPAC Name | tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate |
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| SMILES | CC(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12 |
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| InChI | InChI=1S/C38H45ClF3N5O4/c1-26(48)44-22-29-21-30(50-38(40,41)42)11-12-31(29)33-25-47(15-7-14-43-36(49)51-37(2,3)4)35-13-10-27(20-32(33)35)23-45-16-18-46(19-17-45)24-28-8-5-6-9-34(28)39/h5-6,8-13,20-21,25H,7,14-19,22-24H2,1-4H3,(H,43,49)(H,44,48) |
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| InChIKey | CCIPDXQSCISBHL-UHFFFAOYSA-N |
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| XLogP | 7.73 |
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| TPSA | 88.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 728.26 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate (CID 129185752) is tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate is CC(=O)NCc1cc(OC(F)(F)F)ccc1-c1cn(CCCNC(=O)OC(C)(C)C)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12.
What is the InChIKey of tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate?
The InChIKey is CCIPDXQSCISBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClF3N5O4/c1-26(48)44-22-29-21-30(50-38(40,41)42)11-12-31(29)33-25-47(15-7-14-43-36(49)51-37(2,3)4)35-13-10-27(20-32(33)35)23-45-16-18-46(19-17-45)24-28-8-5-6-9-34(28)39/h5-6,8-13,20-21,25H,7,14-19,22-24H2,1-4H3,(H,43,49)(H,44,48).
What are the key properties of tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate?
tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate has a molecular weight of 728.26 g/mol, XLogP of 7.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[2-(acetamidomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 129185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).