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

C29H33ClF2N3O7P — CID 123427039

IUPAC1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C29H33ClF2N3O7P/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38)
InChIKeyATOYPAZCQAMQIO-UHFFFAOYSA-N
MW640.02 g/mol
LogP5.49
Rot. Bonds13

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

1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123427039) has the molecular formula C29H33ClF2N3O7P and a molecular weight of 640.02 g/mol. Its IUPAC name is 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123427039
Molecular FormulaC29H33ClF2N3O7P
Molecular Weight640.02 g/mol
Exact Mass639.17
IUPAC Name1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C29H33ClF2N3O7P/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38)
InChIKeyATOYPAZCQAMQIO-UHFFFAOYSA-N
XLogP5.49
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.02
LogP ≤ 55.49
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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 123427039) is 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC.
What is the InChIKey of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ATOYPAZCQAMQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N3O7P/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38).
What are the key properties of 1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 640.02 g/mol, XLogP of 5.49, 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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123427039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).