2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C99H85Cl6F3N12O13 — CID 162116214

IUPAC2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)N1CCN(CCOC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)CC1.CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1C(=O)CCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(F)c(F)c3F)c2cn1
InChIInChI=1S/C28H28Cl2N4O4.C25H19Cl2N3O4.C25H22F3N3O3.C21H16Cl2N2O2/c1-2-37-28(36)33-11-9-32(10-12-33)13-14-38-27(35)24-16-22-21-5-3-4-6-25(21)34(26(22)17-31-24)18-19-15-20(29)7-8-23(19)30;26-16-5-6-19(27)15(11-16)14-30-21-4-2-1-3-17(21)18-12-20(28-13-22(18)30)25(33)34-10-9-29-23(31)7-8-24(29)32;26-19-6-5-16(23(27)24(19)28)15-31-21-4-2-1-3-17(21)18-13-20(29-14-22(18)31)25(32)34-12-9-30-7-10-33-11-8-30;1-2-27-21(26)18-10-16-15-5-3-4-6-19(15)25(20(16)11-24-18)12-13-9-14(22)7-8-17(13)23/h3-8,15-17H,2,9-14,18H2,1H3;1-6,11-13H,7-10,14H2;1-6,13-14H,7-12,15H2;3-11H,2,12H2,1H3
InChIKeyZGUJINOCWPSMDC-UHFFFAOYSA-N
MW1920.55 g/mol
LogP20.19
Rot. Bonds23

About 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 162116214) has the molecular formula C99H85Cl6F3N12O13 and a molecular weight of 1920.55 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID162116214
Molecular FormulaC99H85Cl6F3N12O13
Molecular Weight1920.55 g/mol
Exact Mass1916.44
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)N1CCN(CCOC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)CC1.CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1C(=O)CCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(F)c(F)c3F)c2cn1
InChIInChI=1S/C28H28Cl2N4O4.C25H19Cl2N3O4.C25H22F3N3O3.C21H16Cl2N2O2/c1-2-37-28(36)33-11-9-32(10-12-33)13-14-38-27(35)24-16-22-21-5-3-4-6-25(21)34(26(22)17-31-24)18-19-15-20(29)7-8-23(19)30;26-16-5-6-19(27)15(11-16)14-30-21-4-2-1-3-17(21)18-12-20(28-13-22(18)30)25(33)34-10-9-29-23(31)7-8-24(29)32;26-19-6-5-16(23(27)24(19)28)15-31-21-4-2-1-3-17(21)18-13-20(29-14-22(18)31)25(32)34-12-9-30-7-10-33-11-8-30;1-2-27-21(26)18-10-16-15-5-3-4-6-19(15)25(20(16)11-24-18)12-13-9-14(22)7-8-17(13)23/h3-8,15-17H,2,9-14,18H2,1H3;1-6,11-13H,7-10,14H2;1-6,13-14H,7-12,15H2;3-11H,2,12H2,1H3
InChIKeyZGUJINOCWPSMDC-UHFFFAOYSA-N
XLogP20.19
TPSA259.11 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.55
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

6-[9-[(3-Chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 101886028
9-[9-[(3-Chlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxynonyl 9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122179602
11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile
CID 159883959
N-[(E)-1-(4-acetylphenyl)ethylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;9-[(2,5-dichlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrido[3,4-b]indole-3-carboxamide;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 172943085
4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid;2-morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2-cyanophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
CID 172982977
2-(2,5-Dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412231
2-(4-Ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412233
3-(2-Oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412242
2-(2-Methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 22888320
10-[(2,5-Dichlorophenyl)methyl]-3-hydroxy-4-(2-morpholin-4-ylethyl)-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one
CID 88158241
1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylic acid;N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide;2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate;N-ethyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
CID 157067872
Tris(carbon dioxide);ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate;ethyl 9-[5-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate;ethyl 9-[3-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate;1-pyridin-3-yl-9-[1-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)dodecyl]pyrido[3,4-b]indole
CID 157344956

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 162116214) is 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)N1CCN(CCOC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)CC1.CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1C(=O)CCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3ccc(F)c(F)c3F)c2cn1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZGUJINOCWPSMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4.C25H19Cl2N3O4.C25H22F3N3O3.C21H16Cl2N2O2/c1-2-37-28(36)33-11-9-32(10-12-33)13-14-38-27(35)24-16-22-21-5-3-4-6-25(21)34(26(22)17-31-24)18-19-15-20(29)7-8-23(19)30;26-16-5-6-19(27)15(11-16)14-30-21-4-2-1-3-17(21)18-12-20(28-13-22(18)30)25(33)34-10-9-29-23(31)7-8-24(29)32;26-19-6-5-16(23(27)24(19)28)15-31-21-4-2-1-3-17(21)18-13-20(29-14-22(18)31)25(32)34-12-9-30-7-10-33-11-8-30;1-2-27-21(26)18-10-16-15-5-3-4-6-19(15)25(20(16)11-24-18)12-13-9-14(22)7-8-17(13)23/h3-8,15-17H,2,9-14,18H2,1H3;1-6,11-13H,7-10,14H2;1-6,13-14H,7-12,15H2;3-11H,2,12H2,1H3.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 1920.55 g/mol, XLogP of 20.19, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-(4-ethoxycarbonylpiperazin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9-[(2,3,4-trifluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 162116214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).