(2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide

C31H30ClFN3O6P — CID 126615819

IUPAC(2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C4=CC=CC4=C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C31H30ClFN3O6P/c1-4-41-43(40,42-5-2)22-12-13-23-24(19(3)37)17-35(27(23)15-22)18-29(38)36-26-11-7-8-20(26)14-28(36)31(39)34-16-21-9-6-10-25(32)30(21)33/h6-15,17,28H,4-5,16,18H2,1-3H3,(H,34,39)/t28-/m0/s1
InChIKeyPQVGOORJJNENBS-NDEPHWFRSA-N
MW626.02 g/mol
LogP5.44
Rot. Bonds11

About (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide

(2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 126615819) has the molecular formula C31H30ClFN3O6P and a molecular weight of 626.02 g/mol. Its IUPAC name is (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide
PubChem CID126615819
Molecular FormulaC31H30ClFN3O6P
Molecular Weight626.02 g/mol
Exact Mass625.15
IUPAC Name(2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESCCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C4=CC=CC4=C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C31H30ClFN3O6P/c1-4-41-43(40,42-5-2)22-12-13-23-24(19(3)37)17-35(27(23)15-22)18-29(38)36-26-11-7-8-20(26)14-28(36)31(39)34-16-21-9-6-10-25(32)30(21)33/h6-15,17,28H,4-5,16,18H2,1-3H3,(H,34,39)/t28-/m0/s1
InChIKeyPQVGOORJJNENBS-NDEPHWFRSA-N
XLogP5.44
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 126615819) is (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide is CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C4=CC=CC4=C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is PQVGOORJJNENBS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30ClFN3O6P/c1-4-41-43(40,42-5-2)22-12-13-23-24(19(3)37)17-35(27(23)15-22)18-29(38)36-26-11-7-8-20(26)14-28(36)31(39)34-16-21-9-6-10-25(32)30(21)33/h6-15,17,28H,4-5,16,18H2,1-3H3,(H,34,39)/t28-/m0/s1.
What are the key properties of (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide?
(2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 626.02 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 126615819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).