bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate

C50H54F2N10O6 — CID 87602956

IUPACbis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
SMILESNC(=O)C(OC(=O)C(=O)OC(C(N)=O)N1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C50H54F2N10O6/c51-39-27-35(25-31-9-13-55-43(31)39)59-21-17-57(18-22-59)15-11-33-29-61(41-7-3-1-5-37(33)41)47(45(53)63)67-49(65)50(66)68-48(46(54)64)62-30-34(38-6-2-4-8-42(38)62)12-16-58-19-23-60(24-20-58)36-26-32-10-14-56-44(32)40(52)28-36/h1-10,13-14,25-28,33-34,47-48,55-56H,11-12,15-24,29-30H2,(H2,53,63)(H2,54,64)/t33-,34-,47?,48?/m1/s1
InChIKeyVLFQYUUMOZKLJM-LZZKPDSGSA-N
MW929.04 g/mol
LogP4.57
Rot. Bonds14

About bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate

bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (PubChem CID 87602956) has the molecular formula C50H54F2N10O6 and a molecular weight of 929.04 g/mol. Its IUPAC name is bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
PubChem CID87602956
Molecular FormulaC50H54F2N10O6
Molecular Weight929.04 g/mol
Exact Mass928.42
IUPAC Namebis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
SMILESNC(=O)C(OC(=O)C(=O)OC(C(N)=O)N1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C50H54F2N10O6/c51-39-27-35(25-31-9-13-55-43(31)39)59-21-17-57(18-22-59)15-11-33-29-61(41-7-3-1-5-37(33)41)47(45(53)63)67-49(65)50(66)68-48(46(54)64)62-30-34(38-6-2-4-8-42(38)62)12-16-58-19-23-60(24-20-58)36-26-32-10-14-56-44(32)40(52)28-36/h1-10,13-14,25-28,33-34,47-48,55-56H,11-12,15-24,29-30H2,(H2,53,63)(H2,54,64)/t33-,34-,47?,48?/m1/s1
InChIKeyVLFQYUUMOZKLJM-LZZKPDSGSA-N
XLogP4.57
TPSA189.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The IUPAC name of bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (CID 87602956) is bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate.
What is the SMILES notation for bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The canonical SMILES for bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is NC(=O)C(OC(=O)C(=O)OC(C(N)=O)N1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3cc(F)c4[nH]ccc4c3)CC2)c2ccccc21.
What is the InChIKey of bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The InChIKey is VLFQYUUMOZKLJM-LZZKPDSGSA-N. The full InChI is InChI=1S/C50H54F2N10O6/c51-39-27-35(25-31-9-13-55-43(31)39)59-21-17-57(18-22-59)15-11-33-29-61(41-7-3-1-5-37(33)41)47(45(53)63)67-49(65)50(66)68-48(46(54)64)62-30-34(38-6-2-4-8-42(38)62)12-16-58-19-23-60(24-20-58)36-26-32-10-14-56-44(32)40(52)28-36/h1-10,13-14,25-28,33-34,47-48,55-56H,11-12,15-24,29-30H2,(H2,53,63)(H2,54,64)/t33-,34-,47?,48?/m1/s1.
What are the key properties of bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate has a molecular weight of 929.04 g/mol, XLogP of 4.57, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-amino-1-[(3S)-3-[2-[4-(7-fluoro-1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is sourced from PubChem (CID 87602956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).