sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride

C117H137BrClN14NaO16 — CID 159290195

IUPACsodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride
SMILESC#CC1CC1.CCCC[C@@H](CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1)NC(=O)OC(C)(C)C.COC(=O)c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.COC(=O)c1cc2ccc(C#CC3CC3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1.O=C(O)c1cc2ccc(C#CC3CC3)cc2[nH]1.[Na+].[OH-]
InChIInChI=1S/C25H33N3O3.C20H21NO4.2C19H24N4O.C15H16BrNO4.C14H11NO2.C5H6.ClH.Na.H2O/c1-5-6-7-20(27-24(30)31-25(2,3)4)16-26-23(29)22-15-19-13-12-18(14-21(19)28-22)11-10-17-8-9-17;1-20(2,3)25-19(23)21-16-11-14(8-7-13-5-6-13)9-10-15(16)12-17(21)18(22)24-4;2*20-9-1-2-16(21)12-22-19(24)18-11-15-8-7-14(10-17(15)23-18)6-5-13-3-4-13;1-15(2,3)21-14(19)17-11-8-10(16)6-5-9(11)7-12(17)13(18)20-4;16-14(17)13-8-11-6-5-10(7-12(11)15-13)4-3-9-1-2-9;1-2-5-3-4-5;;;/h12-15,17,20,28H,5-9,16H2,1-4H3,(H,26,29)(H,27,30);9-13H,5-6H2,1-4H3;2*7-8,10-11,13,16,23H,1-4,9,12,20-21H2,(H,22,24);5-8H,1-4H3;5-9,15H,1-2H2,(H,16,17);1,5H,3-4H2;1H;;1H2/q;;;;;;;;+1;/p-1/t20-;;2*16-;;;;;;/m0.00....../s1
InChIKeyLKTQOWOENYIFPF-VOMUJBDYSA-M
MW2133.81 g/mol
LogP17.05
Rot. Bonds22

About sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride

sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride (PubChem CID 159290195) has the molecular formula C117H137BrClN14NaO16 and a molecular weight of 2133.81 g/mol. Its IUPAC name is sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride
PubChem CID159290195
Molecular FormulaC117H137BrClN14NaO16
Molecular Weight2133.81 g/mol
Exact Mass2130.91
IUPAC Namesodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride
SMILESC#CC1CC1.CCCC[C@@H](CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1)NC(=O)OC(C)(C)C.COC(=O)c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.COC(=O)c1cc2ccc(C#CC3CC3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1.O=C(O)c1cc2ccc(C#CC3CC3)cc2[nH]1.[Na+].[OH-]
InChIInChI=1S/C25H33N3O3.C20H21NO4.2C19H24N4O.C15H16BrNO4.C14H11NO2.C5H6.ClH.Na.H2O/c1-5-6-7-20(27-24(30)31-25(2,3)4)16-26-23(29)22-15-19-13-12-18(14-21(19)28-22)11-10-17-8-9-17;1-20(2,3)25-19(23)21-16-11-14(8-7-13-5-6-13)9-10-15(16)12-17(21)18(22)24-4;2*20-9-1-2-16(21)12-22-19(24)18-11-15-8-7-14(10-17(15)23-18)6-5-13-3-4-13;1-15(2,3)21-14(19)17-11-8-10(16)6-5-9(11)7-12(17)13(18)20-4;16-14(17)13-8-11-6-5-10(7-12(11)15-13)4-3-9-1-2-9;1-2-5-3-4-5;;;/h12-15,17,20,28H,5-9,16H2,1-4H3,(H,26,29)(H,27,30);9-13H,5-6H2,1-4H3;2*7-8,10-11,13,16,23H,1-4,9,12,20-21H2,(H,22,24);5-8H,1-4H3;5-9,15H,1-2H2,(H,16,17);1,5H,3-4H2;1H;;1H2/q;;;;;;;;+1;/p-1/t20-;;2*16-;;;;;;/m0.00....../s1
InChIKeyLKTQOWOENYIFPF-VOMUJBDYSA-M
XLogP17.05
TPSA475.23 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.81
LogP ≤ 517.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride 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 sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride?
The IUPAC name of sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride (CID 159290195) is sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride?
The canonical SMILES for sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride is C#CC1CC1.CCCC[C@@H](CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1)NC(=O)OC(C)(C)C.COC(=O)c1cc2ccc(Br)cc2n1C(=O)OC(C)(C)C.COC(=O)c1cc2ccc(C#CC3CC3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(C#CC3CC3)cc2[nH]1.O=C(O)c1cc2ccc(C#CC3CC3)cc2[nH]1.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride?
The InChIKey is LKTQOWOENYIFPF-VOMUJBDYSA-M. The full InChI is InChI=1S/C25H33N3O3.C20H21NO4.2C19H24N4O.C15H16BrNO4.C14H11NO2.C5H6.ClH.Na.H2O/c1-5-6-7-20(27-24(30)31-25(2,3)4)16-26-23(29)22-15-19-13-12-18(14-21(19)28-22)11-10-17-8-9-17;1-20(2,3)25-19(23)21-16-11-14(8-7-13-5-6-13)9-10-15(16)12-17(21)18(22)24-4;2*20-9-1-2-16(21)12-22-19(24)18-11-15-8-7-14(10-17(15)23-18)6-5-13-3-4-13;1-15(2,3)21-14(19)17-11-8-10(16)6-5-9(11)7-12(17)13(18)20-4;16-14(17)13-8-11-6-5-10(7-12(11)15-13)4-3-9-1-2-9;1-2-5-3-4-5;;;/h12-15,17,20,28H,5-9,16H2,1-4H3,(H,26,29)(H,27,30);9-13H,5-6H2,1-4H3;2*7-8,10-11,13,16,23H,1-4,9,12,20-21H2,(H,22,24);5-8H,1-4H3;5-9,15H,1-2H2,(H,16,17);1,5H,3-4H2;1H;;1H2/q;;;;;;;;+1;/p-1/t20-;;2*16-;;;;;;/m0.00....../s1.
What are the key properties of sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride?
sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride has a molecular weight of 2133.81 g/mol, XLogP of 17.05, 22 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-[(2S)-1-[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(2-cyclopropylethynyl)indole-1,2-dicarboxylate;bis(6-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;hydroxide;hydrochloride is sourced from PubChem (CID 159290195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).