methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate

C31H31ClF2N4O6 — CID 118322426

IUPACmethyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc3c(C(C)=O)cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)NCc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C31H31ClF2N4O6/c1-17(39)23-15-37(25-10-18(6-7-22(23)25)30(42)36-9-8-20(13-36)31(43)44-2)16-27(40)38-14-21(33)11-26(38)29(41)35-12-19-4-3-5-24(32)28(19)34/h3-7,10,15,20-21,26H,8-9,11-14,16H2,1-2H3,(H,35,41)/t20?,21-,26+/m1/s1
InChIKeyUZMWLFBPTNDIRO-LQUQGGFKSA-N
MW629.06 g/mol
LogP3.53
Rot. Bonds8

About methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate

methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 118322426) has the molecular formula C31H31ClF2N4O6 and a molecular weight of 629.06 g/mol. Its IUPAC name is methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate
PubChem CID118322426
Molecular FormulaC31H31ClF2N4O6
Molecular Weight629.06 g/mol
Exact Mass628.19
IUPAC Namemethyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc3c(C(C)=O)cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)NCc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C31H31ClF2N4O6/c1-17(39)23-15-37(25-10-18(6-7-22(23)25)30(42)36-9-8-20(13-36)31(43)44-2)16-27(40)38-14-21(33)11-26(38)29(41)35-12-19-4-3-5-24(32)28(19)34/h3-7,10,15,20-21,26H,8-9,11-14,16H2,1-2H3,(H,35,41)/t20?,21-,26+/m1/s1
InChIKeyUZMWLFBPTNDIRO-LQUQGGFKSA-N
XLogP3.53
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.06
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate (CID 118322426) is methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2ccc3c(C(C)=O)cn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)NCc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate?
The InChIKey is UZMWLFBPTNDIRO-LQUQGGFKSA-N. The full InChI is InChI=1S/C31H31ClF2N4O6/c1-17(39)23-15-37(25-10-18(6-7-22(23)25)30(42)36-9-8-20(13-36)31(43)44-2)16-27(40)38-14-21(33)11-26(38)29(41)35-12-19-4-3-5-24(32)28(19)34/h3-7,10,15,20-21,26H,8-9,11-14,16H2,1-2H3,(H,35,41)/t20?,21-,26+/m1/s1.
What are the key properties of methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate?
methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate has a molecular weight of 629.06 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 118322426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).