2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one

C57H59Cl2F2N7O9 — CID 158344815

IUPAC2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N3CCCC3=O)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCCC3=O)cc12.O=C(CCc1cccc(Cl)c1F)CNC1CC1
InChIInChI=1S/C28H28ClFN4O4.C16H16N2O4.C13H15ClFNO/c1-17(35)22-14-32(24-10-9-20(12-21(22)24)33-11-3-6-26(33)37)16-27(38)34(19-7-8-19)15-25(36)31-13-18-4-2-5-23(29)28(18)30;1-10(19)13-8-17(9-16(21)22)14-5-4-11(7-12(13)14)18-6-2-3-15(18)20;14-12-3-1-2-9(13(12)15)4-7-11(17)8-16-10-5-6-10/h2,4-5,9-10,12,14,19H,3,6-8,11,13,15-16H2,1H3,(H,31,36);4-5,7-8H,2-3,6,9H2,1H3,(H,21,22);1-3,10,16H,4-8H2
InChIKeyGRPFHWHBCMYQQD-UHFFFAOYSA-N
MW1095.04 g/mol
LogP8.86
Rot. Bonds19

About 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one

2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one (PubChem CID 158344815) has the molecular formula C57H59Cl2F2N7O9 and a molecular weight of 1095.04 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one
PubChem CID158344815
Molecular FormulaC57H59Cl2F2N7O9
Molecular Weight1095.04 g/mol
Exact Mass1093.37
IUPAC Name2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N3CCCC3=O)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCCC3=O)cc12.O=C(CCc1cccc(Cl)c1F)CNC1CC1
InChIInChI=1S/C28H28ClFN4O4.C16H16N2O4.C13H15ClFNO/c1-17(35)22-14-32(24-10-9-20(12-21(22)24)33-11-3-6-26(33)37)16-27(38)34(19-7-8-19)15-25(36)31-13-18-4-2-5-23(29)28(18)30;1-10(19)13-8-17(9-16(21)22)14-5-4-11(7-12(13)14)18-6-2-3-15(18)20;14-12-3-1-2-9(13(12)15)4-7-11(17)8-16-10-5-6-10/h2,4-5,9-10,12,14,19H,3,6-8,11,13,15-16H2,1H3,(H,31,36);4-5,7-8H,2-3,6,9H2,1H3,(H,21,22);1-3,10,16H,4-8H2
InChIKeyGRPFHWHBCMYQQD-UHFFFAOYSA-N
XLogP8.86
TPSA200.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.04
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one with MolForge

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 91844671
(2S,3aS,7aS)-1-(2-(3-acetyl-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)octahydro-1H-indole-2-carboxamide
CID 91844714
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 118322331
tert-butyl (3S)-3-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]amino]pyrrolidine-1-carboxylate
CID 118322336
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322337
(2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322343
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322355
(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322361
cyclopropylmethyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118322362
(2S,4R)-1-[2-[3-acetyl-5-[(1-methylcyclopropyl)carbamoylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322374
(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118322375
1-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidine-3-carboxylic acid
CID 118322384

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one?
The IUPAC name of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one (CID 158344815) is 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one.
What is the SMILES notation for 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one?
The canonical SMILES for 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(N3CCCC3=O)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCCC3=O)cc12.O=C(CCc1cccc(Cl)c1F)CNC1CC1.
What is the InChIKey of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one?
The InChIKey is GRPFHWHBCMYQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4.C16H16N2O4.C13H15ClFNO/c1-17(35)22-14-32(24-10-9-20(12-21(22)24)33-11-3-6-26(33)37)16-27(38)34(19-7-8-19)15-25(36)31-13-18-4-2-5-23(29)28(18)30;1-10(19)13-8-17(9-16(21)22)14-5-4-11(7-12(13)14)18-6-2-3-15(18)20;14-12-3-1-2-9(13(12)15)4-7-11(17)8-16-10-5-6-10/h2,4-5,9-10,12,14,19H,3,6-8,11,13,15-16H2,1H3,(H,31,36);4-5,7-8H,2-3,6,9H2,1H3,(H,21,22);1-3,10,16H,4-8H2.
What are the key properties of 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one?
2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one has a molecular weight of 1095.04 g/mol, XLogP of 8.86, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]acetic acid;2-[3-acetyl-5-(2-oxopyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one is sourced from PubChem (CID 158344815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).