lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide

C81H90Cl5F5LiN14NaO16+2 — CID 163606764

IUPAClithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide
SMILESC=Cc1cc(Cl)ccc1F.CCOC(=O)CON=[NH2+].COC(=O)C(=C/c1cc(Cl)ccc1F)/[NH+]=N/N.COC(=O)c1cc2c(F)ccc(Cl)c2[nH]1.C[O-].N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(F)ccc(Cl)c2[nH]1.O=C(O)c1cc2c(F)ccc(Cl)c2[nH]1.[Li+].[Na+].[OH-]
InChIInChI=1S/C24H26ClFN4O3.C15H23N3O2.C10H9ClFN3O2.C10H7ClFNO2.C9H5ClFNO2.C8H6ClF.C4H8N2O3.CH3O.Li.Na.H2O/c25-17-7-8-18(26)16-11-20(29-22(16)17)24(33)30-19(9-13-5-6-13)23(32)28-15(12-27)10-14-3-1-2-4-21(14)31;16-9-12(8-11-3-1-2-4-14(11)19)18-15(20)13(17)7-10-5-6-10;1-17-10(16)9(14-15-13)5-6-4-7(11)2-3-8(6)12;1-15-10(14)8-4-5-7(12)3-2-6(11)9(5)13-8;10-5-1-2-6(11)4-3-7(9(13)14)12-8(4)5;1-2-6-5-7(9)3-4-8(6)10;1-2-8-4(7)3-9-6-5;1-2;;;/h7-8,11,13-15,19,29H,1-6,9-10H2,(H,28,32)(H,30,33);10-13H,1-8,17H2,(H,18,20);2-5H,1H3,(H2,13,14);2-4,13H,1H3;1-3,12H,(H,13,14);2-5H,1H2;5H,2-3H2,1H3;1H3;;;1H2/q;;;;;;;-1;2*+1;/p+1/b;;9-5-;;;;;;;;/t14-,15-,19-;11-,12-,13-;;;;;;;;;/m00........./s1
InChIKeyHCLXDRQSPADOPV-KJVWKHEZSA-O
MW1817.88 g/mol
LogP5.72
Rot. Bonds24

About lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide

lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide (PubChem CID 163606764) has the molecular formula C81H90Cl5F5LiN14NaO16+2 and a molecular weight of 1817.88 g/mol. Its IUPAC name is lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide
PubChem CID163606764
Molecular FormulaC81H90Cl5F5LiN14NaO16+2
Molecular Weight1817.88 g/mol
Exact Mass1814.51
IUPAC Namelithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide
SMILESC=Cc1cc(Cl)ccc1F.CCOC(=O)CON=[NH2+].COC(=O)C(=C/c1cc(Cl)ccc1F)/[NH+]=N/N.COC(=O)c1cc2c(F)ccc(Cl)c2[nH]1.C[O-].N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(F)ccc(Cl)c2[nH]1.O=C(O)c1cc2c(F)ccc(Cl)c2[nH]1.[Li+].[Na+].[OH-]
InChIInChI=1S/C24H26ClFN4O3.C15H23N3O2.C10H9ClFN3O2.C10H7ClFNO2.C9H5ClFNO2.C8H6ClF.C4H8N2O3.CH3O.Li.Na.H2O/c25-17-7-8-18(26)16-11-20(29-22(16)17)24(33)30-19(9-13-5-6-13)23(32)28-15(12-27)10-14-3-1-2-4-21(14)31;16-9-12(8-11-3-1-2-4-14(11)19)18-15(20)13(17)7-10-5-6-10;1-17-10(16)9(14-15-13)5-6-4-7(11)2-3-8(6)12;1-15-10(14)8-4-5-7(12)3-2-6(11)9(5)13-8;10-5-1-2-6(11)4-3-7(9(13)14)12-8(4)5;1-2-6-5-7(9)3-4-8(6)10;1-2-8-4(7)3-9-6-5;1-2;;;/h7-8,11,13-15,19,29H,1-6,9-10H2,(H,28,32)(H,30,33);10-13H,1-8,17H2,(H,18,20);2-5H,1H3,(H2,13,14);2-4,13H,1H3;1-3,12H,(H,13,14);2-5H,1H2;5H,2-3H2,1H3;1H3;;;1H2/q;;;;;;;-1;2*+1;/p+1/b;;9-5-;;;;;;;;/t14-,15-,19-;11-,12-,13-;;;;;;;;;/m00........./s1
InChIKeyHCLXDRQSPADOPV-KJVWKHEZSA-O
XLogP5.72
TPSA511.20 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.88
LogP ≤ 55.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide?
The IUPAC name of lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide (CID 163606764) is lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide.
What is the SMILES notation for lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide?
The canonical SMILES for lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide is C=Cc1cc(Cl)ccc1F.CCOC(=O)CON=[NH2+].COC(=O)C(=C/c1cc(Cl)ccc1F)/[NH+]=N/N.COC(=O)c1cc2c(F)ccc(Cl)c2[nH]1.C[O-].N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(F)ccc(Cl)c2[nH]1.O=C(O)c1cc2c(F)ccc(Cl)c2[nH]1.[Li+].[Na+].[OH-].
What is the InChIKey of lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide?
The InChIKey is HCLXDRQSPADOPV-KJVWKHEZSA-O. The full InChI is InChI=1S/C24H26ClFN4O3.C15H23N3O2.C10H9ClFN3O2.C10H7ClFNO2.C9H5ClFNO2.C8H6ClF.C4H8N2O3.CH3O.Li.Na.H2O/c25-17-7-8-18(26)16-11-20(29-22(16)17)24(33)30-19(9-13-5-6-13)23(32)28-15(12-27)10-14-3-1-2-4-21(14)31;16-9-12(8-11-3-1-2-4-14(11)19)18-15(20)13(17)7-10-5-6-10;1-17-10(16)9(14-15-13)5-6-4-7(11)2-3-8(6)12;1-15-10(14)8-4-5-7(12)3-2-6(11)9(5)13-8;10-5-1-2-6(11)4-3-7(9(13)14)12-8(4)5;1-2-6-5-7(9)3-4-8(6)10;1-2-8-4(7)3-9-6-5;1-2;;;/h7-8,11,13-15,19,29H,1-6,9-10H2,(H,28,32)(H,30,33);10-13H,1-8,17H2,(H,18,20);2-5H,1H3,(H2,13,14);2-4,13H,1H3;1-3,12H,(H,13,14);2-5H,1H2;5H,2-3H2,1H3;1H3;;;1H2/q;;;;;;;-1;2*+1;/p+1/b;;9-5-;;;;;;;;/t14-,15-,19-;11-,12-,13-;;;;;;;;;/m00........./s1.
What are the key properties of lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide?
lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide has a molecular weight of 1817.88 g/mol, XLogP of 5.72, 24 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;(2S)-2-amino-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-cyclopropylpropanamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-ethenyl-1-fluorobenzene;7-chloro-4-fluoro-1H-indole-2-carboxylic acid;[(Z)-1-(5-chloro-2-fluorophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-hydrazinylideneazanium;(2-ethoxy-2-oxoethoxy)iminoazanium;methanolate;methyl 7-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide is sourced from PubChem (CID 163606764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).