bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate

C48H50F2N10O6 — CID 87602691

IUPACbis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate
SMILESNC(=O)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)OC2(CCN3CCN(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccc(F)cc32)c2cc(F)ccc21
InChIInChI=1S/C48H50F2N10O6/c49-33-1-7-41-37(27-33)47(29-59(41)45(51)63,11-15-55-17-21-57(22-18-55)35-3-5-39-31(25-35)9-13-53-39)65-43(61)44(62)66-48(30-60(46(52)64)42-8-2-34(50)28-38(42)48)12-16-56-19-23-58(24-20-56)36-4-6-40-32(26-36)10-14-54-40/h1-10,13-14,25-28,53-54H,11-12,15-24,29-30H2,(H2,51,63)(H2,52,64)
InChIKeyRWHABFTVXYBEMM-UHFFFAOYSA-N
MW900.99 g/mol
LogP5.33
Rot. Bonds10

About bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate

bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate (PubChem CID 87602691) has the molecular formula C48H50F2N10O6 and a molecular weight of 900.99 g/mol. Its IUPAC name is bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate.

Molecular Properties

Compound Namebis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate
PubChem CID87602691
Molecular FormulaC48H50F2N10O6
Molecular Weight900.99 g/mol
Exact Mass900.39
IUPAC Namebis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate
SMILESNC(=O)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)OC2(CCN3CCN(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccc(F)cc32)c2cc(F)ccc21
InChIInChI=1S/C48H50F2N10O6/c49-33-1-7-41-37(27-33)47(29-59(41)45(51)63,11-15-55-17-21-57(22-18-55)35-3-5-39-31(25-35)9-13-53-39)65-43(61)44(62)66-48(30-60(46(52)64)42-8-2-34(50)28-38(42)48)12-16-56-19-23-58(24-20-56)36-4-6-40-32(26-36)10-14-54-40/h1-10,13-14,25-28,53-54H,11-12,15-24,29-30H2,(H2,51,63)(H2,52,64)
InChIKeyRWHABFTVXYBEMM-UHFFFAOYSA-N
XLogP5.33
TPSA189.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.99
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
The IUPAC name of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate (CID 87602691) is bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate.
What is the SMILES notation for bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
The canonical SMILES for bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate is NC(=O)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)OC2(CCN3CCN(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccc(F)cc32)c2cc(F)ccc21.
What is the InChIKey of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
The InChIKey is RWHABFTVXYBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F2N10O6/c49-33-1-7-41-37(27-33)47(29-59(41)45(51)63,11-15-55-17-21-57(22-18-55)35-3-5-39-31(25-35)9-13-53-39)65-43(61)44(62)66-48(30-60(46(52)64)42-8-2-34(50)28-38(42)48)12-16-56-19-23-58(24-20-56)36-4-6-40-32(26-36)10-14-54-40/h1-10,13-14,25-28,53-54H,11-12,15-24,29-30H2,(H2,51,63)(H2,52,64).
What are the key properties of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate has a molecular weight of 900.99 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate is sourced from PubChem (CID 87602691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).