1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide

C30H35ClF2N3O7P — CID 123365344

IUPAC1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NC(C)c3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C30H35ClF2N3O7P/c1-5-42-44(40,43-6-2)17-41-21-10-11-23-24(19(4)37)15-35(26(23)13-21)16-28(38)36-14-20(32)12-27(36)30(39)34-18(3)22-8-7-9-25(31)29(22)33/h7-11,13,15,18,20,27H,5-6,12,14,16-17H2,1-4H3,(H,34,39)
InChIKeyRDYVUWCIZWATAF-UHFFFAOYSA-N
MW654.05 g/mol
LogP6.06
Rot. Bonds13

About 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123365344) has the molecular formula C30H35ClF2N3O7P and a molecular weight of 654.05 g/mol. Its IUPAC name is 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123365344
Molecular FormulaC30H35ClF2N3O7P
Molecular Weight654.05 g/mol
Exact Mass653.19
IUPAC Name1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NC(C)c3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C30H35ClF2N3O7P/c1-5-42-44(40,43-6-2)17-41-21-10-11-23-24(19(4)37)15-35(26(23)13-21)16-28(38)36-14-20(32)12-27(36)30(39)34-18(3)22-8-7-9-25(31)29(22)33/h7-11,13,15,18,20,27H,5-6,12,14,16-17H2,1-4H3,(H,34,39)
InChIKeyRDYVUWCIZWATAF-UHFFFAOYSA-N
XLogP6.06
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.05
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide (CID 123365344) is 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide is CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NC(C)c3cccc(Cl)c3F)c2c1)OCC.
What is the InChIKey of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RDYVUWCIZWATAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N3O7P/c1-5-42-44(40,43-6-2)17-41-21-10-11-23-24(19(4)37)15-35(26(23)13-21)16-28(38)36-14-20(32)12-27(36)30(39)34-18(3)22-8-7-9-25(31)29(22)33/h7-11,13,15,18,20,27H,5-6,12,14,16-17H2,1-4H3,(H,34,39).
What are the key properties of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 654.05 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123365344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).