(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate

C105H93N9O24 — CID 158857417

IUPAC(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate
SMILESCCCN(CCO)C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)N(CCO)CCO)C(=O)c2ccccc21.CCOC(=O)CC(=O)OC1=C(c2[nH]c3ccccc3c2OC(=O)CC(=O)OCC)Cc2ccccc21.CCOC(=O)CC(=O)Oc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C(OC1=C(c2[nH]c3ccccc3c2OC(=O)c2ccncc2)Cc2ccccc21)c1ccncc1
InChIInChI=1S/C29H19N3O4.C27H30N4O7.C27H25NO8.C22H19NO5/c33-28(18-9-13-30-14-10-18)35-26-21-6-2-1-5-20(21)17-23(26)25-27(22-7-3-4-8-24(22)32-25)36-29(34)19-11-15-31-16-12-19;1-2-11-28(12-15-32)26(37)30-20-9-5-3-7-18(20)24(35)22(30)23-25(36)19-8-4-6-10-21(19)31(23)27(38)29(13-16-33)14-17-34;1-3-33-21(29)14-23(31)35-26-17-10-6-5-9-16(17)13-19(26)25-27(18-11-7-8-12-20(18)28-25)36-24(32)15-22(30)34-4-2;1-2-27-18(24)12-19(25)28-22-15-9-5-6-10-17(15)23-20(22)16-11-13-7-3-4-8-14(13)21(16)26/h1-16,32H,17H2;3-10,32-34H,2,11-17H2,1H3;5-12,28H,3-4,13-15H2,1-2H3;3-10,23,26H,2,11-12H2,1H3/b;23-22+;;
InChIKeyJAFPGYUMGSJXBR-LYRZLBKLSA-N
MW1864.94 g/mol
LogP15.25
Rot. Bonds27

About (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate

(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate (PubChem CID 158857417) has the molecular formula C105H93N9O24 and a molecular weight of 1864.94 g/mol. Its IUPAC name is (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate
PubChem CID158857417
Molecular FormulaC105H93N9O24
Molecular Weight1864.94 g/mol
Exact Mass1863.63
IUPAC Name(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate
SMILESCCCN(CCO)C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)N(CCO)CCO)C(=O)c2ccccc21.CCOC(=O)CC(=O)OC1=C(c2[nH]c3ccccc3c2OC(=O)CC(=O)OCC)Cc2ccccc21.CCOC(=O)CC(=O)Oc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C(OC1=C(c2[nH]c3ccccc3c2OC(=O)c2ccncc2)Cc2ccccc21)c1ccncc1
InChIInChI=1S/C29H19N3O4.C27H30N4O7.C27H25NO8.C22H19NO5/c33-28(18-9-13-30-14-10-18)35-26-21-6-2-1-5-20(21)17-23(26)25-27(22-7-3-4-8-24(22)32-25)36-29(34)19-11-15-31-16-12-19;1-2-11-28(12-15-32)26(37)30-20-9-5-3-7-18(20)24(35)22(30)23-25(36)19-8-4-6-10-21(19)31(23)27(38)29(13-16-33)14-17-34;1-3-33-21(29)14-23(31)35-26-17-10-6-5-9-16(17)13-19(26)25-27(18-11-7-8-12-20(18)28-25)36-24(32)15-22(30)34-4-2;1-2-27-18(24)12-19(25)28-22-15-9-5-6-10-17(15)23-20(22)16-11-13-7-3-4-8-14(13)21(16)26/h1-16,32H,17H2;3-10,32-34H,2,11-17H2,1H3;5-12,28H,3-4,13-15H2,1-2H3;3-10,23,26H,2,11-12H2,1H3/b;23-22+;;
InChIKeyJAFPGYUMGSJXBR-LYRZLBKLSA-N
XLogP15.25
TPSA445.71 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.94
LogP ≤ 515.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate?
The IUPAC name of (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate (CID 158857417) is (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate.
What is the SMILES notation for (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate?
The canonical SMILES for (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate is CCCN(CCO)C(=O)N1/C(=C2\C(=O)c3ccccc3N2C(=O)N(CCO)CCO)C(=O)c2ccccc21.CCOC(=O)CC(=O)OC1=C(c2[nH]c3ccccc3c2OC(=O)CC(=O)OCC)Cc2ccccc21.CCOC(=O)CC(=O)Oc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C(OC1=C(c2[nH]c3ccccc3c2OC(=O)c2ccncc2)Cc2ccccc21)c1ccncc1.
What is the InChIKey of (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate?
The InChIKey is JAFPGYUMGSJXBR-LYRZLBKLSA-N. The full InChI is InChI=1S/C29H19N3O4.C27H30N4O7.C27H25NO8.C22H19NO5/c33-28(18-9-13-30-14-10-18)35-26-21-6-2-1-5-20(21)17-23(26)25-27(22-7-3-4-8-24(22)32-25)36-29(34)19-11-15-31-16-12-19;1-2-11-28(12-15-32)26(37)30-20-9-5-3-7-18(20)24(35)22(30)23-25(36)19-8-4-6-10-21(19)31(23)27(38)29(13-16-33)14-17-34;1-3-33-21(29)14-23(31)35-26-17-10-6-5-9-16(17)13-19(26)25-27(18-11-7-8-12-20(18)28-25)36-24(32)15-22(30)34-4-2;1-2-27-18(24)12-19(25)28-22-15-9-5-6-10-17(15)23-20(22)16-11-13-7-3-4-8-14(13)21(16)26/h1-16,32H,17H2;3-10,32-34H,2,11-17H2,1H3;5-12,28H,3-4,13-15H2,1-2H3;3-10,23,26H,2,11-12H2,1H3/b;23-22+;;.
What are the key properties of (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate?
(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate has a molecular weight of 1864.94 g/mol, XLogP of 15.25, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate is sourced from PubChem (CID 158857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).