tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane

C108H126Cl4N12O19 — CID 158192953

IUPACtert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane
SMILESC.CC(C)(C)OC(=O)n1cc(CO)c2c(Cl)cccc21.CCCC(CC(=O)O)n1c(=O)n(Cc2c[nH]c3cccc(Cl)c23)c2ccccc21.CCCC(CC(=O)O)n1c(=O)n(Cc2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)c2ccccc21
InChIInChI=1S/C29H34ClN3O5.C27H30ClN3O5.C22H22ClN3O3.C15H20N2O3.C14H16ClNO3.CH4/c1-6-11-20(16-25(34)37-7-2)33-23-14-9-8-13-22(23)31(27(33)35)17-19-18-32(28(36)38-29(3,4)5)24-15-10-12-21(30)26(19)24;1-5-9-18(14-23(32)33)31-21-12-7-6-11-20(21)29(25(31)34)15-17-16-30(26(35)36-27(2,3)4)22-13-8-10-19(28)24(17)22;1-2-6-15(11-20(27)28)26-19-10-4-3-9-18(19)25(22(26)29)13-14-12-24-17-8-5-7-16(23)21(14)17;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16;/h8-10,12-15,18,20H,6-7,11,16-17H2,1-5H3;6-8,10-13,16,18H,5,9,14-15H2,1-4H3,(H,32,33);3-5,7-10,12,15,24H,2,6,11,13H2,1H3,(H,27,28);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);4-7,17H,8H2,1-3H3;1H4
InChIKeyFZZJPMJQAVQQOC-UHFFFAOYSA-N
MW2038.07 g/mol
LogP24.23
Rot. Bonds29

About tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane

tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane (PubChem CID 158192953) has the molecular formula C108H126Cl4N12O19 and a molecular weight of 2038.07 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane
PubChem CID158192953
Molecular FormulaC108H126Cl4N12O19
Molecular Weight2038.07 g/mol
Exact Mass2034.80
IUPAC Nametert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane
SMILESC.CC(C)(C)OC(=O)n1cc(CO)c2c(Cl)cccc21.CCCC(CC(=O)O)n1c(=O)n(Cc2c[nH]c3cccc(Cl)c23)c2ccccc21.CCCC(CC(=O)O)n1c(=O)n(Cc2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)c2ccccc21
InChIInChI=1S/C29H34ClN3O5.C27H30ClN3O5.C22H22ClN3O3.C15H20N2O3.C14H16ClNO3.CH4/c1-6-11-20(16-25(34)37-7-2)33-23-14-9-8-13-22(23)31(27(33)35)17-19-18-32(28(36)38-29(3,4)5)24-15-10-12-21(30)26(19)24;1-5-9-18(14-23(32)33)31-21-12-7-6-11-20(21)29(25(31)34)15-17-16-30(26(35)36-27(2,3)4)22-13-8-10-19(28)24(17)22;1-2-6-15(11-20(27)28)26-19-10-4-3-9-18(19)25(22(26)29)13-14-12-24-17-8-5-7-16(23)21(14)17;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16;/h8-10,12-15,18,20H,6-7,11,16-17H2,1-5H3;6-8,10-13,16,18H,5,9,14-15H2,1-4H3,(H,32,33);3-5,7-10,12,15,24H,2,6,11,13H2,1H3,(H,27,28);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);4-7,17H,8H2,1-3H3;1H4
InChIKeyFZZJPMJQAVQQOC-UHFFFAOYSA-N
XLogP24.23
TPSA375.49 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002038.07
LogP ≤ 524.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane?
The IUPAC name of tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane (CID 158192953) is tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane.
What is the SMILES notation for tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane?
The canonical SMILES for tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane is C.CC(C)(C)OC(=O)n1cc(CO)c2c(Cl)cccc21.CCCC(CC(=O)O)n1c(=O)n(Cc2c[nH]c3cccc(Cl)c23)c2ccccc21.CCCC(CC(=O)O)n1c(=O)n(Cc2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cn(C(=O)OC(C)(C)C)c3cccc(Cl)c23)c2ccccc21.
What is the InChIKey of tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane?
The InChIKey is FZZJPMJQAVQQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5.C27H30ClN3O5.C22H22ClN3O3.C15H20N2O3.C14H16ClNO3.CH4/c1-6-11-20(16-25(34)37-7-2)33-23-14-9-8-13-22(23)31(27(33)35)17-19-18-32(28(36)38-29(3,4)5)24-15-10-12-21(30)26(19)24;1-5-9-18(14-23(32)33)31-21-12-7-6-11-20(21)29(25(31)34)15-17-16-30(26(35)36-27(2,3)4)22-13-8-10-19(28)24(17)22;1-2-6-15(11-20(27)28)26-19-10-4-3-9-18(19)25(22(26)29)13-14-12-24-17-8-5-7-16(23)21(14)17;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16;/h8-10,12-15,18,20H,6-7,11,16-17H2,1-5H3;6-8,10-13,16,18H,5,9,14-15H2,1-4H3,(H,32,33);3-5,7-10,12,15,24H,2,6,11,13H2,1H3,(H,27,28);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);4-7,17H,8H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane?
tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane has a molecular weight of 2038.07 g/mol, XLogP of 24.23, 29 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-[[3-(1-ethoxy-1-oxohexan-3-yl)-2-oxobenzimidazol-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate;3-[3-[(4-chloro-1H-indol-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;3-[3-[[4-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane is sourced from PubChem (CID 158192953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).