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

C50H54N8O6 — CID 68856843

IUPACbis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate
SMILESNC(=O)N1C[C@@](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)O[C@]2(CCN3CCC(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C50H54N8O6/c51-47(61)57-31-49(39-5-1-3-7-43(39)57,19-27-55-23-15-33(16-24-55)35-9-11-41-37(29-35)13-21-53-41)63-45(59)46(60)64-50(32-58(48(52)62)44-8-4-2-6-40(44)50)20-28-56-25-17-34(18-26-56)36-10-12-42-38(30-36)14-22-54-42/h1-14,21-22,29-30,33-34,53-54H,15-20,23-28,31-32H2,(H2,51,61)(H2,52,62)/t49-,50-/m1/s1
InChIKeyCHSMAMGOPJLRJA-CDKYPKJRSA-N
MW863.03 g/mol
LogP7.16
Rot. Bonds10

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

bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate (PubChem CID 68856843) has the molecular formula C50H54N8O6 and a molecular weight of 863.03 g/mol. Its IUPAC name is bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate.

Molecular Properties

Compound Namebis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate
PubChem CID68856843
Molecular FormulaC50H54N8O6
Molecular Weight863.03 g/mol
Exact Mass862.42
IUPAC Namebis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate
SMILESNC(=O)N1C[C@@](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)O[C@]2(CCN3CCC(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C50H54N8O6/c51-47(61)57-31-49(39-5-1-3-7-43(39)57,19-27-55-23-15-33(16-24-55)35-9-11-41-37(29-35)13-21-53-41)63-45(59)46(60)64-50(32-58(48(52)62)44-8-4-2-6-40(44)50)20-28-56-25-17-34(18-26-56)36-10-12-42-38(30-36)14-22-54-42/h1-14,21-22,29-30,33-34,53-54H,15-20,23-28,31-32H2,(H2,51,61)(H2,52,62)/t49-,50-/m1/s1
InChIKeyCHSMAMGOPJLRJA-CDKYPKJRSA-N
XLogP7.16
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
The IUPAC name of bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate (CID 68856843) is bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate.
What is the SMILES notation for bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
The canonical SMILES for bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate is NC(=O)N1C[C@@](CCN2CCC(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)O[C@]2(CCN3CCC(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccccc32)c2ccccc21.
What is the InChIKey of bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
The InChIKey is CHSMAMGOPJLRJA-CDKYPKJRSA-N. The full InChI is InChI=1S/C50H54N8O6/c51-47(61)57-31-49(39-5-1-3-7-43(39)57,19-27-55-23-15-33(16-24-55)35-9-11-41-37(29-35)13-21-53-41)63-45(59)46(60)64-50(32-58(48(52)62)44-8-4-2-6-40(44)50)20-28-56-25-17-34(18-26-56)36-10-12-42-38(30-36)14-22-54-42/h1-14,21-22,29-30,33-34,53-54H,15-20,23-28,31-32H2,(H2,51,61)(H2,52,62)/t49-,50-/m1/s1.
What are the key properties of bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate?
bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate has a molecular weight of 863.03 g/mol, XLogP of 7.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S)-1-carbamoyl-3-[2-[4-(1H-indol-5-yl)piperidin-1-yl]ethyl]-2H-indol-3-yl] oxalate is sourced from PubChem (CID 68856843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).