[1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate

C45H58N4O18 — CID 134215531

IUPAC[1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)=O)cc32)c1C
InChIInChI=1S/C45H58N4O18/c1-13-49(14-2)18-17-46-38(52)36-21(3)35(47-22(36)4)20-33-32-19-31(15-16-34(32)48-37(33)51)60-23(5)39(53)61-24(6)40(54)62-25(7)41(55)63-26(8)42(56)64-27(9)43(57)65-28(10)44(58)66-29(11)45(59)67-30(12)50/h15-16,19-20,23-29,47H,13-14,17-18H2,1-12H3,(H,46,52)(H,48,51)/b33-20-
InChIKeyJXBZOPUENYZKBV-UCMJSZAQSA-N
MW942.97 g/mol
LogP2.64
Rot. Bonds22

About [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate

[1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate (PubChem CID 134215531) has the molecular formula C45H58N4O18 and a molecular weight of 942.97 g/mol. Its IUPAC name is [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate.

Molecular Properties

Compound Name[1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate
PubChem CID134215531
Molecular FormulaC45H58N4O18
Molecular Weight942.97 g/mol
Exact Mass942.37
IUPAC Name[1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)=O)cc32)c1C
InChIInChI=1S/C45H58N4O18/c1-13-49(14-2)18-17-46-38(52)36-21(3)35(47-22(36)4)20-33-32-19-31(15-16-34(32)48-37(33)51)60-23(5)39(53)61-24(6)40(54)62-25(7)41(55)63-26(8)42(56)64-27(9)43(57)65-28(10)44(58)66-29(11)45(59)67-30(12)50/h15-16,19-20,23-29,47H,13-14,17-18H2,1-12H3,(H,46,52)(H,48,51)/b33-20-
InChIKeyJXBZOPUENYZKBV-UCMJSZAQSA-N
XLogP2.64
TPSA287.63 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.97
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate?
The IUPAC name of [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate (CID 134215531) is [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate.
What is the SMILES notation for [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate?
The canonical SMILES for [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)=O)cc32)c1C.
What is the InChIKey of [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate?
The InChIKey is JXBZOPUENYZKBV-UCMJSZAQSA-N. The full InChI is InChI=1S/C45H58N4O18/c1-13-49(14-2)18-17-46-38(52)36-21(3)35(47-22(36)4)20-33-32-19-31(15-16-34(32)48-37(33)51)60-23(5)39(53)61-24(6)40(54)62-25(7)41(55)63-26(8)42(56)64-27(9)43(57)65-28(10)44(58)66-29(11)45(59)67-30(12)50/h15-16,19-20,23-29,47H,13-14,17-18H2,1-12H3,(H,46,52)(H,48,51)/b33-20-.
What are the key properties of [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate?
[1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate has a molecular weight of 942.97 g/mol, XLogP of 2.64, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-[1-[1-(1-acetyloxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]propanoate is sourced from PubChem (CID 134215531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).