6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid

C53H76N2O14P2 — CID 123925097

IUPAC6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid
SMILESCc1ccc2c(c1)C(C)(CCP(=O)(OCCCCCC(=O)O)OCCCCCC(=O)O)C(C=CC=CCC1=Nc3ccc(C)cc3C1(C)CCP(=O)(OCCCCCC(=O)O)OCCCCCC(=O)O)=N2
InChIInChI=1S/C53H76N2O14P2/c1-40-26-28-44-42(38-40)52(3,30-36-70(64,66-32-16-6-12-22-48(56)57)67-33-17-7-13-23-49(58)59)46(54-44)20-10-5-11-21-47-53(4,43-39-41(2)27-29-45(43)55-47)31-37-71(65,68-34-18-8-14-24-50(60)61)69-35-19-9-15-25-51(62)63/h5,10-11,20,26-29,38-39H,6-9,12-19,21-25,30-37H2,1-4H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyHZQOTDRFACUSLX-UHFFFAOYSA-N
MW1027.14 g/mol
LogP13.01
Rot. Bonds38

About 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid

6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid (PubChem CID 123925097) has the molecular formula C53H76N2O14P2 and a molecular weight of 1027.14 g/mol. Its IUPAC name is 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid
PubChem CID123925097
Molecular FormulaC53H76N2O14P2
Molecular Weight1027.14 g/mol
Exact Mass1026.48
IUPAC Name6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid
SMILESCc1ccc2c(c1)C(C)(CCP(=O)(OCCCCCC(=O)O)OCCCCCC(=O)O)C(C=CC=CCC1=Nc3ccc(C)cc3C1(C)CCP(=O)(OCCCCCC(=O)O)OCCCCCC(=O)O)=N2
InChIInChI=1S/C53H76N2O14P2/c1-40-26-28-44-42(38-40)52(3,30-36-70(64,66-32-16-6-12-22-48(56)57)67-33-17-7-13-23-49(58)59)46(54-44)20-10-5-11-21-47-53(4,43-39-41(2)27-29-45(43)55-47)31-37-71(65,68-34-18-8-14-24-50(60)61)69-35-19-9-15-25-51(62)63/h5,10-11,20,26-29,38-39H,6-9,12-19,21-25,30-37H2,1-4H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyHZQOTDRFACUSLX-UHFFFAOYSA-N
XLogP13.01
TPSA244.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.14
LogP ≤ 513.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid?
The IUPAC name of 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid (CID 123925097) is 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid is Cc1ccc2c(c1)C(C)(CCP(=O)(OCCCCCC(=O)O)OCCCCCC(=O)O)C(C=CC=CCC1=Nc3ccc(C)cc3C1(C)CCP(=O)(OCCCCCC(=O)O)OCCCCCC(=O)O)=N2.
What is the InChIKey of 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid?
The InChIKey is HZQOTDRFACUSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N2O14P2/c1-40-26-28-44-42(38-40)52(3,30-36-70(64,66-32-16-6-12-22-48(56)57)67-33-17-7-13-23-49(58)59)46(54-44)20-10-5-11-21-47-53(4,43-39-41(2)27-29-45(43)55-47)31-37-71(65,68-34-18-8-14-24-50(60)61)69-35-19-9-15-25-51(62)63/h5,10-11,20,26-29,38-39H,6-9,12-19,21-25,30-37H2,1-4H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63).
What are the key properties of 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid?
6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid has a molecular weight of 1027.14 g/mol, XLogP of 13.01, 38 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[5-[3-[2-[bis(5-carboxypentoxy)phosphoryl]ethyl]-3,5-dimethylindol-2-yl]penta-2,4-dienyl]-3,5-dimethylindol-3-yl]ethyl-(5-carboxypentoxy)phosphoryl]oxyhexanoic acid is sourced from PubChem (CID 123925097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).