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

C52H60N10O6 — CID 87602706

IUPACbis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate
SMILESCNC(=O)C(OC(=O)C(=O)OC(C(=O)NC)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C52H60N10O6/c1-53-47(63)49(61-33-37(41-7-3-5-9-45(41)61)17-21-57-23-27-59(28-24-57)39-11-13-43-35(31-39)15-19-55-43)67-51(65)52(66)68-50(48(64)54-2)62-34-38(42-8-4-6-10-46(42)62)18-22-58-25-29-60(30-26-58)40-12-14-44-36(32-40)16-20-56-44/h3-16,19-20,31-32,37-38,49-50,55-56H,17-18,21-30,33-34H2,1-2H3,(H,53,63)(H,54,64)/t37-,38-,49?,50?/m1/s1
InChIKeyJGUMIBVDTQRPMH-LTKBBMDHSA-N
MW921.12 g/mol
LogP4.81
Rot. Bonds14

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

bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate (PubChem CID 87602706) has the molecular formula C52H60N10O6 and a molecular weight of 921.12 g/mol. Its IUPAC name is bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate.

Molecular Properties

Compound Namebis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate
PubChem CID87602706
Molecular FormulaC52H60N10O6
Molecular Weight921.12 g/mol
Exact Mass920.47
IUPAC Namebis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate
SMILESCNC(=O)C(OC(=O)C(=O)OC(C(=O)NC)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
InChIInChI=1S/C52H60N10O6/c1-53-47(63)49(61-33-37(41-7-3-5-9-45(41)61)17-21-57-23-27-59(28-24-57)39-11-13-43-35(31-39)15-19-55-43)67-51(65)52(66)68-50(48(64)54-2)62-34-38(42-8-4-6-10-46(42)62)18-22-58-25-29-60(30-26-58)40-12-14-44-36(32-40)16-20-56-44/h3-16,19-20,31-32,37-38,49-50,55-56H,17-18,21-30,33-34H2,1-2H3,(H,53,63)(H,54,64)/t37-,38-,49?,50?/m1/s1
InChIKeyJGUMIBVDTQRPMH-LTKBBMDHSA-N
XLogP4.81
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.12
LogP ≤ 54.81
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[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate?
The IUPAC name of bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate (CID 87602706) is bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate.
What is the SMILES notation for bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate?
The canonical SMILES for bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate is CNC(=O)C(OC(=O)C(=O)OC(C(=O)NC)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1C[C@@H](CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21.
What is the InChIKey of bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate?
The InChIKey is JGUMIBVDTQRPMH-LTKBBMDHSA-N. The full InChI is InChI=1S/C52H60N10O6/c1-53-47(63)49(61-33-37(41-7-3-5-9-45(41)61)17-21-57-23-27-59(28-24-57)39-11-13-43-35(31-39)15-19-55-43)67-51(65)52(66)68-50(48(64)54-2)62-34-38(42-8-4-6-10-46(42)62)18-22-58-25-29-60(30-26-58)40-12-14-44-36(32-40)16-20-56-44/h3-16,19-20,31-32,37-38,49-50,55-56H,17-18,21-30,33-34H2,1-2H3,(H,53,63)(H,54,64)/t37-,38-,49?,50?/m1/s1.
What are the key properties of bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate?
bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate has a molecular weight of 921.12 g/mol, XLogP of 4.81, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[(3S)-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-(methylamino)-2-oxoethyl] oxalate is sourced from PubChem (CID 87602706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).