N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide

C28H27BrFN5O5 — CID 25099194

IUPACN-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
SMILESO=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C28H27BrFN5O5/c29-17-3-5-23-20(11-17)21(14-31-23)25(36)27(38)34-9-7-33(8-10-34)24-6-4-18(12-22(24)30)35-15-19(40-28(35)39)13-32-26(37)16-1-2-16/h3-6,11-12,14,16,19,31H,1-2,7-10,13,15H2,(H,32,37)/t19-/m0/s1
InChIKeyIATWWVPECGLNRO-IBGZPJMESA-N
MW612.46 g/mol
LogP3.45
Rot. Bonds7

About N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide

N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide (PubChem CID 25099194) has the molecular formula C28H27BrFN5O5 and a molecular weight of 612.46 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
PubChem CID25099194
Molecular FormulaC28H27BrFN5O5
Molecular Weight612.46 g/mol
Exact Mass611.12
IUPAC NameN-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
SMILESO=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C28H27BrFN5O5/c29-17-3-5-23-20(11-17)21(14-31-23)25(36)27(38)34-9-7-33(8-10-34)24-6-4-18(12-22(24)30)35-15-19(40-28(35)39)13-32-26(37)16-1-2-16/h3-6,11-12,14,16,19,31H,1-2,7-10,13,15H2,(H,32,37)/t19-/m0/s1
InChIKeyIATWWVPECGLNRO-IBGZPJMESA-N
XLogP3.45
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide (CID 25099194) is N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide is O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The InChIKey is IATWWVPECGLNRO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27BrFN5O5/c29-17-3-5-23-20(11-17)21(14-31-23)25(36)27(38)34-9-7-33(8-10-34)24-6-4-18(12-22(24)30)35-15-19(40-28(35)39)13-32-26(37)16-1-2-16/h3-6,11-12,14,16,19,31H,1-2,7-10,13,15H2,(H,32,37)/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide has a molecular weight of 612.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 25099194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).