methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C35H41ClN6O9 — CID 153426030

IUPACmethyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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(C)=O)nn3)cc2)N1C(=O)CCl
InChIInChI=1S/C35H41ClN6O9/c1-23(43)37-11-13-48-15-17-50-18-16-49-14-12-41-21-26(39-40-41)22-51-34(45)25-9-7-24(8-10-25)33-32-28(27-5-3-4-6-29(27)38-32)19-30(35(46)47-2)42(33)31(44)20-36/h3-10,21,30,33,38H,11-20,22H2,1-2H3,(H,37,43)/t30-,33+/m1/s1
InChIKeyQNKYHFZVPHZAOM-NDKRRWIDSA-N
MW725.20 g/mol
LogP2.56
Rot. Bonds18

About methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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-acetamidoethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 153426030) has the molecular formula C35H41ClN6O9 and a molecular weight of 725.20 g/mol. Its IUPAC name is methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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-acetamidoethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID153426030
Molecular FormulaC35H41ClN6O9
Molecular Weight725.20 g/mol
Exact Mass724.26
IUPAC Namemethyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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(C)=O)nn3)cc2)N1C(=O)CCl
InChIInChI=1S/C35H41ClN6O9/c1-23(43)37-11-13-48-15-17-50-18-16-49-14-12-41-21-26(39-40-41)22-51-34(45)25-9-7-24(8-10-25)33-32-28(27-5-3-4-6-29(27)38-32)19-30(35(46)47-2)42(33)31(44)20-36/h3-10,21,30,33,38H,11-20,22H2,1-2H3,(H,37,43)/t30-,33+/m1/s1
InChIKeyQNKYHFZVPHZAOM-NDKRRWIDSA-N
XLogP2.56
TPSA176.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.20
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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 (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 1750826
1R,3S-Rsl 3
CID 40911229
methyl (3S)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
CID 16398939
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190871
ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]amino]benzoate
CID 164611466
ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
CID 164617782
ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
CID 164621121
ethyl 4-[[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-(2-chloroacetyl)amino]benzoate
CID 164624529
Methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5238673
US20230278983, Code AB918
CID 168678925
US20230278983, Code AB929
CID 168678926
[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate
CID 127033492

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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-acetamidoethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxycarbonyl]phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 153426030) is methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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-acetamidoethoxy)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-acetamidoethoxy)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(C)=O)nn3)cc2)N1C(=O)CCl.
What is the InChIKey of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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 QNKYHFZVPHZAOM-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H41ClN6O9/c1-23(43)37-11-13-48-15-17-50-18-16-49-14-12-41-21-26(39-40-41)22-51-34(45)25-9-7-24(8-10-25)33-32-28(27-5-3-4-6-29(27)38-32)19-30(35(46)47-2)42(33)31(44)20-36/h3-10,21,30,33,38H,11-20,22H2,1-2H3,(H,37,43)/t30-,33+/m1/s1.
What are the key properties of methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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-acetamidoethoxy)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 725.20 g/mol, XLogP of 2.56, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-[4-[[1-[2-[2-[2-(2-acetamidoethoxy)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 153426030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).