lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide

C92H106LiN16O25- — CID 159604557

IUPAClithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide
SMILESC.CC(=O)[O-].CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)N=[N+]=[N-].CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)O.CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCNC(=O)OCc1ccccc1.NC(=O)c1ccc2[nH]c(C(=O)O)c(CCCNC(=O)OCc3ccccc3)c2c1.NCCCc1c(C(=O)O)[nH]c2ccc(C(N)=O)cc12.[H][H].[Li+].[OH-]
InChIInChI=1S/C23H25N3O5.C21H21N3O5.C16H17N5O4.C16H18N2O5.C13H15N3O3.C2H4O2.CH4.Li.H2O.H2/c1-2-30-22(28)20-17(18-13-16(21(24)27)10-11-19(18)26-20)9-6-12-25-23(29)31-14-15-7-4-3-5-8-15;22-19(25)14-8-9-17-16(11-14)15(18(24-17)20(26)27)7-4-10-23-21(28)29-12-13-5-2-1-3-6-13;1-2-25-16(24)14-10(4-3-5-13(22)20-21-18)11-8-9(15(17)23)6-7-12(11)19-14;1-2-23-16(22)14-10(4-3-5-13(19)20)11-8-9(15(17)21)6-7-12(11)18-14;14-5-1-2-8-9-6-7(12(15)17)3-4-10(9)16-11(8)13(18)19;1-2(3)4;;;;/h3-5,7-8,10-11,13,26H,2,6,9,12,14H2,1H3,(H2,24,27)(H,25,29);1-3,5-6,8-9,11,24H,4,7,10,12H2,(H2,22,25)(H,23,28)(H,26,27);6-8,19H,2-5H2,1H3,(H2,17,23);6-8,18H,2-5H2,1H3,(H2,17,21)(H,19,20);3-4,6,16H,1-2,5,14H2,(H2,15,17)(H,18,19);1H3,(H,3,4);1H4;;1H2;1H/q;;;;;;;+1;;/p-2
InChIKeyWEAKWXGZENBIQU-UHFFFAOYSA-L
MW1842.89 g/mol
LogP7.90
Rot. Bonds36

About lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide

lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide (PubChem CID 159604557) has the molecular formula C92H106LiN16O25- and a molecular weight of 1842.89 g/mol. Its IUPAC name is lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide.

Molecular Properties

Compound Namelithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide
PubChem CID159604557
Molecular FormulaC92H106LiN16O25-
Molecular Weight1842.89 g/mol
Exact Mass1841.77
IUPAC Namelithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide
SMILESC.CC(=O)[O-].CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)N=[N+]=[N-].CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)O.CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCNC(=O)OCc1ccccc1.NC(=O)c1ccc2[nH]c(C(=O)O)c(CCCNC(=O)OCc3ccccc3)c2c1.NCCCc1c(C(=O)O)[nH]c2ccc(C(N)=O)cc12.[H][H].[Li+].[OH-]
InChIInChI=1S/C23H25N3O5.C21H21N3O5.C16H17N5O4.C16H18N2O5.C13H15N3O3.C2H4O2.CH4.Li.H2O.H2/c1-2-30-22(28)20-17(18-13-16(21(24)27)10-11-19(18)26-20)9-6-12-25-23(29)31-14-15-7-4-3-5-8-15;22-19(25)14-8-9-17-16(11-14)15(18(24-17)20(26)27)7-4-10-23-21(28)29-12-13-5-2-1-3-6-13;1-2-25-16(24)14-10(4-3-5-13(22)20-21-18)11-8-9(15(17)23)6-7-12(11)19-14;1-2-23-16(22)14-10(4-3-5-13(19)20)11-8-9(15(17)21)6-7-12(11)18-14;14-5-1-2-8-9-6-7(12(15)17)3-4-10(9)16-11(8)13(18)19;1-2(3)4;;;;/h3-5,7-8,10-11,13,26H,2,6,9,12,14H2,1H3,(H2,24,27)(H,25,29);1-3,5-6,8-9,11,24H,4,7,10,12H2,(H2,22,25)(H,23,28)(H,26,27);6-8,19H,2-5H2,1H3,(H2,17,23);6-8,18H,2-5H2,1H3,(H2,17,21)(H,19,20);3-4,6,16H,1-2,5,14H2,(H2,15,17)(H,18,19);1H3,(H,3,4);1H4;;1H2;1H/q;;;;;;;+1;;/p-2
InChIKeyWEAKWXGZENBIQU-UHFFFAOYSA-L
XLogP7.90
TPSA723.84 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001842.89
LogP ≤ 57.90
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide?
The IUPAC name of lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide (CID 159604557) is lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide.
What is the SMILES notation for lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide?
The canonical SMILES for lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide is C.CC(=O)[O-].CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)N=[N+]=[N-].CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)O.CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCNC(=O)OCc1ccccc1.NC(=O)c1ccc2[nH]c(C(=O)O)c(CCCNC(=O)OCc3ccccc3)c2c1.NCCCc1c(C(=O)O)[nH]c2ccc(C(N)=O)cc12.[H][H].[Li+].[OH-].
What is the InChIKey of lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide?
The InChIKey is WEAKWXGZENBIQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25N3O5.C21H21N3O5.C16H17N5O4.C16H18N2O5.C13H15N3O3.C2H4O2.CH4.Li.H2O.H2/c1-2-30-22(28)20-17(18-13-16(21(24)27)10-11-19(18)26-20)9-6-12-25-23(29)31-14-15-7-4-3-5-8-15;22-19(25)14-8-9-17-16(11-14)15(18(24-17)20(26)27)7-4-10-23-21(28)29-12-13-5-2-1-3-6-13;1-2-25-16(24)14-10(4-3-5-13(22)20-21-18)11-8-9(15(17)23)6-7-12(11)19-14;1-2-23-16(22)14-10(4-3-5-13(19)20)11-8-9(15(17)21)6-7-12(11)18-14;14-5-1-2-8-9-6-7(12(15)17)3-4-10(9)16-11(8)13(18)19;1-2(3)4;;;;/h3-5,7-8,10-11,13,26H,2,6,9,12,14H2,1H3,(H2,24,27)(H,25,29);1-3,5-6,8-9,11,24H,4,7,10,12H2,(H2,22,25)(H,23,28)(H,26,27);6-8,19H,2-5H2,1H3,(H2,17,23);6-8,18H,2-5H2,1H3,(H2,17,21)(H,19,20);3-4,6,16H,1-2,5,14H2,(H2,15,17)(H,18,19);1H3,(H,3,4);1H4;;1H2;1H/q;;;;;;;+1;;/p-2.
What are the key properties of lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide?
lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide has a molecular weight of 1842.89 g/mol, XLogP of 7.90, 36 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylic acid;ethyl 3-(4-azido-4-oxobutyl)-5-carbamoyl-1H-indole-2-carboxylate;ethyl 5-carbamoyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate;methane;molecular hydrogen;acetate;hydroxide is sourced from PubChem (CID 159604557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).