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

C30H32ClF3N3O7P — CID 118333605

IUPAC(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(=C(F)F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C30H32ClF3N3O7P/c1-4-43-45(41,44-5-2)17-42-21-9-10-22-23(18(3)38)15-36(25(22)12-21)16-27(39)37-14-20(29(33)34)11-26(37)30(40)35-13-19-7-6-8-24(31)28(19)32/h6-10,12,15,26H,4-5,11,13-14,16-17H2,1-3H3,(H,35,40)/t26-/m0/s1
InChIKeyYIMNPJYPKQPTNM-SANMLTNESA-N
MW670.02 g/mol
LogP6.31
Rot. Bonds13

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

(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (PubChem CID 118333605) has the molecular formula C30H32ClF3N3O7P and a molecular weight of 670.02 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
PubChem CID118333605
Molecular FormulaC30H32ClF3N3O7P
Molecular Weight670.02 g/mol
Exact Mass669.16
IUPAC Name(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(=C(F)F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C30H32ClF3N3O7P/c1-4-43-45(41,44-5-2)17-42-21-9-10-22-23(18(3)38)15-36(25(22)12-21)16-27(39)37-14-20(29(33)34)11-26(37)30(40)35-13-19-7-6-8-24(31)28(19)32/h6-10,12,15,26H,4-5,11,13-14,16-17H2,1-3H3,(H,35,40)/t26-/m0/s1
InChIKeyYIMNPJYPKQPTNM-SANMLTNESA-N
XLogP6.31
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.02
LogP ≤ 56.31
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)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (CID 118333605) is (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3CC(=C(F)F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC.
What is the InChIKey of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The InChIKey is YIMNPJYPKQPTNM-SANMLTNESA-N. The full InChI is InChI=1S/C30H32ClF3N3O7P/c1-4-43-45(41,44-5-2)17-42-21-9-10-22-23(18(3)38)15-36(25(22)12-21)16-27(39)37-14-20(29(33)34)11-26(37)30(40)35-13-19-7-6-8-24(31)28(19)32/h6-10,12,15,26H,4-5,11,13-14,16-17H2,1-3H3,(H,35,40)/t26-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide has a molecular weight of 670.02 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118333605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).