sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride

C102H113BClN6NaO14S2 — CID 159315870

IUPACsodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride
SMILESCCOC(=O)c1ccc2[nH]c(Cc3ccc(C)cc3)cc2c1.CCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C)cc1)n2C1CC1.CCS(=O)(=O)c1ccc(CN)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C)cc2)n3C2CC2)cc1.Cc1ccc(Cc2cc3cc(C(=O)O)ccc3n2C2CC2)cc1.Cl.OB(O)C1CC1.[Na+].[OH-]
InChIInChI=1S/C29H30N2O3S.C22H23NO2.C20H19NO2.C19H19NO2.C9H13NO2S.C3H7BO2.ClH.Na.H2O/c1-3-35(33,34)27-13-8-22(9-14-27)19-30-29(32)23-10-15-28-24(17-23)18-26(31(28)25-11-12-25)16-21-6-4-20(2)5-7-21;1-3-25-22(24)17-8-11-21-18(13-17)14-20(23(21)19-9-10-19)12-16-6-4-15(2)5-7-16;1-13-2-4-14(5-3-13)10-18-12-16-11-15(20(22)23)6-9-19(16)21(18)17-7-8-17;1-3-22-19(21)15-8-9-18-16(11-15)12-17(20-18)10-14-6-4-13(2)5-7-14;1-2-13(11,12)9-5-3-8(7-10)4-6-9;5-4(6)3-1-2-3;;;/h4-10,13-15,17-18,25H,3,11-12,16,19H2,1-2H3,(H,30,32);4-8,11,13-14,19H,3,9-10,12H2,1-2H3;2-6,9,11-12,17H,7-8,10H2,1H3,(H,22,23);4-9,11-12,20H,3,10H2,1-2H3;3-6H,2,7,10H2,1H3;3,5-6H,1-2H2;1H;;1H2/q;;;;;;;+1;/p-1
InChIKeyIUAMDBLYHTXQGR-UHFFFAOYSA-M
MW1780.44 g/mol
LogP17.28
Rot. Bonds25

About sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride

sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride (PubChem CID 159315870) has the molecular formula C102H113BClN6NaO14S2 and a molecular weight of 1780.44 g/mol. Its IUPAC name is sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride
PubChem CID159315870
Molecular FormulaC102H113BClN6NaO14S2
Molecular Weight1780.44 g/mol
Exact Mass1778.74
IUPAC Namesodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride
SMILESCCOC(=O)c1ccc2[nH]c(Cc3ccc(C)cc3)cc2c1.CCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C)cc1)n2C1CC1.CCS(=O)(=O)c1ccc(CN)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C)cc2)n3C2CC2)cc1.Cc1ccc(Cc2cc3cc(C(=O)O)ccc3n2C2CC2)cc1.Cl.OB(O)C1CC1.[Na+].[OH-]
InChIInChI=1S/C29H30N2O3S.C22H23NO2.C20H19NO2.C19H19NO2.C9H13NO2S.C3H7BO2.ClH.Na.H2O/c1-3-35(33,34)27-13-8-22(9-14-27)19-30-29(32)23-10-15-28-24(17-23)18-26(31(28)25-11-12-25)16-21-6-4-20(2)5-7-21;1-3-25-22(24)17-8-11-21-18(13-17)14-20(23(21)19-9-10-19)12-16-6-4-15(2)5-7-16;1-13-2-4-14(5-3-13)10-18-12-16-11-15(20(22)23)6-9-19(16)21(18)17-7-8-17;1-3-22-19(21)15-8-9-18-16(11-15)12-17(20-18)10-14-6-4-13(2)5-7-14;1-2-13(11,12)9-5-3-8(7-10)4-6-9;5-4(6)3-1-2-3;;;/h4-10,13-15,17-18,25H,3,11-12,16,19H2,1-2H3,(H,30,32);4-8,11,13-14,19H,3,9-10,12H2,1-2H3;2-6,9,11-12,17H,7-8,10H2,1H3,(H,22,23);4-9,11-12,20H,3,10H2,1-2H3;3-6H,2,7,10H2,1H3;3,5-6H,1-2H2;1H;;1H2/q;;;;;;;+1;/p-1
InChIKeyIUAMDBLYHTXQGR-UHFFFAOYSA-M
XLogP17.28
TPSA314.34 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.44
LogP ≤ 517.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride?
The IUPAC name of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride (CID 159315870) is sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride.
What is the SMILES notation for sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride?
The canonical SMILES for sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride is CCOC(=O)c1ccc2[nH]c(Cc3ccc(C)cc3)cc2c1.CCOC(=O)c1ccc2c(c1)cc(Cc1ccc(C)cc1)n2C1CC1.CCS(=O)(=O)c1ccc(CN)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C)cc2)n3C2CC2)cc1.Cc1ccc(Cc2cc3cc(C(=O)O)ccc3n2C2CC2)cc1.Cl.OB(O)C1CC1.[Na+].[OH-].
What is the InChIKey of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride?
The InChIKey is IUAMDBLYHTXQGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N2O3S.C22H23NO2.C20H19NO2.C19H19NO2.C9H13NO2S.C3H7BO2.ClH.Na.H2O/c1-3-35(33,34)27-13-8-22(9-14-27)19-30-29(32)23-10-15-28-24(17-23)18-26(31(28)25-11-12-25)16-21-6-4-20(2)5-7-21;1-3-25-22(24)17-8-11-21-18(13-17)14-20(23(21)19-9-10-19)12-16-6-4-15(2)5-7-16;1-13-2-4-14(5-3-13)10-18-12-16-11-15(20(22)23)6-9-19(16)21(18)17-7-8-17;1-3-22-19(21)15-8-9-18-16(11-15)12-17(20-18)10-14-6-4-13(2)5-7-14;1-2-13(11,12)9-5-3-8(7-10)4-6-9;5-4(6)3-1-2-3;;;/h4-10,13-15,17-18,25H,3,11-12,16,19H2,1-2H3,(H,30,32);4-8,11,13-14,19H,3,9-10,12H2,1-2H3;2-6,9,11-12,17H,7-8,10H2,1H3,(H,22,23);4-9,11-12,20H,3,10H2,1-2H3;3-6H,2,7,10H2,1H3;3,5-6H,1-2H2;1H;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride?
sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride has a molecular weight of 1780.44 g/mol, XLogP of 17.28, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cyclopropylboronic acid;1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide;1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylic acid;ethyl 1-cyclopropyl-2-[(4-methylphenyl)methyl]indole-5-carboxylate;ethyl 2-[(4-methylphenyl)methyl]-1H-indole-5-carboxylate;(4-ethylsulfonylphenyl)methanamine;hydroxide;hydrochloride is sourced from PubChem (CID 159315870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).