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

C30H35ClF2N3O7P — CID 118330333

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@H](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)/t18-,20-,27+/m1/s1
InChIKeyRDYVUWCIZWATAF-HMTCLSAISA-N
MW654.05 g/mol
LogP6.06
Rot. Bonds13

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

(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118330333) has the molecular formula C30H35ClF2N3O7P and a molecular weight of 654.05 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118330333
Molecular FormulaC30H35ClF2N3O7P
Molecular Weight654.05 g/mol
Exact Mass653.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@H](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)/t18-,20-,27+/m1/s1
InChIKeyRDYVUWCIZWATAF-HMTCLSAISA-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 (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide (CID 118330333) is (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide is CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@H](C)c3cccc(Cl)c3F)c2c1)OCC.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RDYVUWCIZWATAF-HMTCLSAISA-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)/t18-,20-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-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 (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118330333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).