ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C40H52Cl2FN5O5 — CID 66592644

IUPACethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)(N2CCCC2)N2CCN(C(C)(C)CF)CC2)CC1
InChIInChI=1S/C40H52Cl2FN5O5/c1-5-52-38(51)27-12-14-29(15-13-27)53-40(47-16-8-9-17-47,48-20-18-46(19-21-48)39(2,3)26-43)36(49)23-28-22-33(42)34(24-32(28)41)44-37(50)31-25-45(4)35-11-7-6-10-30(31)35/h6-7,10-11,22,24-25,27,29H,5,8-9,12-21,23,26H2,1-4H3,(H,44,50)
InChIKeyMBIUXRLKQUEBAS-UHFFFAOYSA-N
MW772.79 g/mol
LogP7.10
Rot. Bonds13

About ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 66592644) has the molecular formula C40H52Cl2FN5O5 and a molecular weight of 772.79 g/mol. Its IUPAC name is ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
PubChem CID66592644
Molecular FormulaC40H52Cl2FN5O5
Molecular Weight772.79 g/mol
Exact Mass771.33
IUPAC Nameethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)(N2CCCC2)N2CCN(C(C)(C)CF)CC2)CC1
InChIInChI=1S/C40H52Cl2FN5O5/c1-5-52-38(51)27-12-14-29(15-13-27)53-40(47-16-8-9-17-47,48-20-18-46(19-21-48)39(2,3)26-43)36(49)23-28-22-33(42)34(24-32(28)41)44-37(50)31-25-45(4)35-11-7-6-10-30(31)35/h6-7,10-11,22,24-25,27,29H,5,8-9,12-21,23,26H2,1-4H3,(H,44,50)
InChIKeyMBIUXRLKQUEBAS-UHFFFAOYSA-N
XLogP7.10
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.79
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66591740
ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 87064090
ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66592387
4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
CID 66591776
ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66592076
ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 67972285
ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66592199
4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
CID 66591838
sodium 4-[[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 140513630
4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 66930510
3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
CID 69336980
4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 44605799

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 66592644) is ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)(N2CCCC2)N2CCN(C(C)(C)CF)CC2)CC1.
What is the InChIKey of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?
The InChIKey is MBIUXRLKQUEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52Cl2FN5O5/c1-5-52-38(51)27-12-14-29(15-13-27)53-40(47-16-8-9-17-47,48-20-18-46(19-21-48)39(2,3)26-43)36(49)23-28-22-33(42)34(24-32(28)41)44-37(50)31-25-45(4)35-11-7-6-10-30(31)35/h6-7,10-11,22,24-25,27,29H,5,8-9,12-21,23,26H2,1-4H3,(H,44,50).
What are the key properties of ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?
ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 772.79 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66592644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).