2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide

C27H35FN2O9P2 — CID 162646258

IUPAC2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
SMILESCCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2cccc(OC)c2)c2ccc(F)cc21)P(=O)(OCC)OCC
InChIInChI=1S/C27H35FN2O9P2/c1-6-36-40(33,37-7-2)25(41(34,38-8-3)39-9-4)18-30-17-23(22-14-13-19(28)15-24(22)30)26(31)27(32)29-20-11-10-12-21(16-20)35-5/h10-17,25H,6-9,18H2,1-5H3,(H,29,32)
InChIKeyVHHPPRMJXZLFET-UHFFFAOYSA-N
MW612.53 g/mol
LogP6.47
Rot. Bonds16

About 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide

2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide (PubChem CID 162646258) has the molecular formula C27H35FN2O9P2 and a molecular weight of 612.53 g/mol. Its IUPAC name is 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
PubChem CID162646258
Molecular FormulaC27H35FN2O9P2
Molecular Weight612.53 g/mol
Exact Mass612.18
IUPAC Name2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
SMILESCCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2cccc(OC)c2)c2ccc(F)cc21)P(=O)(OCC)OCC
InChIInChI=1S/C27H35FN2O9P2/c1-6-36-40(33,37-7-2)25(41(34,38-8-3)39-9-4)18-30-17-23(22-14-13-19(28)15-24(22)30)26(31)27(32)29-20-11-10-12-21(16-20)35-5/h10-17,25H,6-9,18H2,1-5H3,(H,29,32)
InChIKeyVHHPPRMJXZLFET-UHFFFAOYSA-N
XLogP6.47
TPSA131.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide (CID 162646258) is 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide is CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2cccc(OC)c2)c2ccc(F)cc21)P(=O)(OCC)OCC.
What is the InChIKey of 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
The InChIKey is VHHPPRMJXZLFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O9P2/c1-6-36-40(33,37-7-2)25(41(34,38-8-3)39-9-4)18-30-17-23(22-14-13-19(28)15-24(22)30)26(31)27(32)29-20-11-10-12-21(16-20)35-5/h10-17,25H,6-9,18H2,1-5H3,(H,29,32).
What are the key properties of 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide?
2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide has a molecular weight of 612.53 g/mol, XLogP of 6.47, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide is sourced from PubChem (CID 162646258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).