methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C62H61ClN6O16 — CID 166642631

IUPACmethyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)OCc3cn(CCOCCOCCOCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(OC(=O)C(C)C)cc5Oc5cc(OC(=O)C(C)C)ccc54)nn3)cc2)N1C(=O)CCl
InChIInChI=1S/C62H61ClN6O16/c1-35(2)57(72)82-41-15-18-46-51(29-41)84-52-30-42(83-58(73)36(3)4)16-19-47(52)62(46)48-28-39(14-17-44(48)60(75)85-62)56(71)64-20-22-78-24-26-80-27-25-79-23-21-68-33-40(66-67-68)34-81-59(74)38-12-10-37(11-13-38)55-54-45(43-8-6-7-9-49(43)65-54)31-50(61(76)77-5)69(55)53(70)32-63/h6-19,28-30,33,35-36,50,55,65H,20-27,31-32,34H2,1-5H3,(H,64,71)/t50-,55+/m1/s1
InChIKeyCWRBSSPFNWQQHF-AGBIJSFVSA-N
MW1181.65 g/mol
LogP7.54
Rot. Bonds23

About methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 166642631) has the molecular formula C62H61ClN6O16 and a molecular weight of 1181.65 g/mol. Its IUPAC name is methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID166642631
Molecular FormulaC62H61ClN6O16
Molecular Weight1181.65 g/mol
Exact Mass1180.38
IUPAC Namemethyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)OCc3cn(CCOCCOCCOCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(OC(=O)C(C)C)cc5Oc5cc(OC(=O)C(C)C)ccc54)nn3)cc2)N1C(=O)CCl
InChIInChI=1S/C62H61ClN6O16/c1-35(2)57(72)82-41-15-18-46-51(29-41)84-52-30-42(83-58(73)36(3)4)16-19-47(52)62(46)48-28-39(14-17-44(48)60(75)85-62)56(71)64-20-22-78-24-26-80-27-25-79-23-21-68-33-40(66-67-68)34-81-59(74)38-12-10-37(11-13-38)55-54-45(43-8-6-7-9-49(43)65-54)31-50(61(76)77-5)69(55)53(70)32-63/h6-19,28-30,33,35-36,50,55,65H,20-27,31-32,34H2,1-5H3,(H,64,71)/t50-,55+/m1/s1
InChIKeyCWRBSSPFNWQQHF-AGBIJSFVSA-N
XLogP7.54
TPSA264.33 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.65
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(4-fluoro-2-methylidenebutoxy)carbonylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446737
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
(2,5-dioxopyrrolidin-1-yl) 3'-methoxy-6'-(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 142095100
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl (1S,3S)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940692
[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10328246
6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid
CID 134439113
methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 166642631) is methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)OCc3cn(CCOCCOCCOCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(OC(=O)C(C)C)cc5Oc5cc(OC(=O)C(C)C)ccc54)nn3)cc2)N1C(=O)CCl.
What is the InChIKey of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CWRBSSPFNWQQHF-AGBIJSFVSA-N. The full InChI is InChI=1S/C62H61ClN6O16/c1-35(2)57(72)82-41-15-18-46-51(29-41)84-52-30-42(83-58(73)36(3)4)16-19-47(52)62(46)48-28-39(14-17-44(48)60(75)85-62)56(71)64-20-22-78-24-26-80-27-25-79-23-21-68-33-40(66-67-68)34-81-59(74)38-12-10-37(11-13-38)55-54-45(43-8-6-7-9-49(43)65-54)31-50(61(76)77-5)69(55)53(70)32-63/h6-19,28-30,33,35-36,50,55,65H,20-27,31-32,34H2,1-5H3,(H,64,71)/t50-,55+/m1/s1.
What are the key properties of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1181.65 g/mol, XLogP of 7.54, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-[4-[[1-[2-[2-[2-[2-[[3',6'-bis(2-methylpropanoyloxy)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 166642631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).