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

C50H56N10O6 — CID 68856022

IUPACbis[2-amino-1-[(3S)-3-[2-[4-(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(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C50H56N10O6/c51-45(61)47(59-31-35(39-5-1-3-7-43(39)59)15-19-55-21-25-57(26-22-55)37-9-11-41-33(29-37)13-17-53-41)65-49(63)50(64)66-48(46(52)62)60-32-36(40-6-2-4-8-44(40)60)16-20-56-23-27-58(28-24-56)38-10-12-42-34(30-38)14-18-54-42/h1-14,17-18,29-30,35-36,47-48,53-54H,15-16,19-28,31-32H2,(H2,51,61)(H2,52,62)/t35-,36-,47?,48?/m1/s1
InChIKeyAGXQGLUWSLCCHK-WJMCAYPYSA-N
MW893.06 g/mol
LogP4.29
Rot. Bonds14

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

bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (PubChem CID 68856022) has the molecular formula C50H56N10O6 and a molecular weight of 893.06 g/mol. Its IUPAC name is bis[2-amino-1-[(3S)-3-[2-[4-(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-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
PubChem CID68856022
Molecular FormulaC50H56N10O6
Molecular Weight893.06 g/mol
Exact Mass892.44
IUPAC Namebis[2-amino-1-[(3S)-3-[2-[4-(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(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C50H56N10O6/c51-45(61)47(59-31-35(39-5-1-3-7-43(39)59)15-19-55-21-25-57(26-22-55)37-9-11-41-33(29-37)13-17-53-41)65-49(63)50(64)66-48(46(52)62)60-32-36(40-6-2-4-8-44(40)60)16-20-56-23-27-58(28-24-56)38-10-12-42-34(30-38)14-18-54-42/h1-14,17-18,29-30,35-36,47-48,53-54H,15-16,19-28,31-32H2,(H2,51,61)(H2,52,62)/t35-,36-,47?,48?/m1/s1
InChIKeyAGXQGLUWSLCCHK-WJMCAYPYSA-N
XLogP4.29
TPSA189.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 54.29
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-(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-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (CID 68856022) is bis[2-amino-1-[(3S)-3-[2-[4-(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-(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-(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(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21.
What is the InChIKey of bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
The InChIKey is AGXQGLUWSLCCHK-WJMCAYPYSA-N. The full InChI is InChI=1S/C50H56N10O6/c51-45(61)47(59-31-35(39-5-1-3-7-43(39)59)15-19-55-21-25-57(26-22-55)37-9-11-41-33(29-37)13-17-53-41)65-49(63)50(64)66-48(46(52)62)60-32-36(40-6-2-4-8-44(40)60)16-20-56-23-27-58(28-24-56)38-10-12-42-34(30-38)14-18-54-42/h1-14,17-18,29-30,35-36,47-48,53-54H,15-16,19-28,31-32H2,(H2,51,61)(H2,52,62)/t35-,36-,47?,48?/m1/s1.
What are the key properties of bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?
bis[2-amino-1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate has a molecular weight of 893.06 g/mol, XLogP of 4.29, 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-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is sourced from PubChem (CID 68856022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).