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

C78H63N5O17 — CID 158611912

IUPAC3-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
SMILESCCOC(=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.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;1-3-33-21(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;5-12,28H,3-4,13-15H2,1-2H3;3-10,23,26H,2,11-12H2,1H3
InChIKeyHWXZXWWSTYEXRM-UHFFFAOYSA-N
MW1342.38 g/mol
LogP13.41
Rot. Bonds19

About 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

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 158611912) has the molecular formula C78H63N5O17 and a molecular weight of 1342.38 g/mol. Its IUPAC name is 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 Name3-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 CID158611912
Molecular FormulaC78H63N5O17
Molecular Weight1342.38 g/mol
Exact Mass1341.42
IUPAC Name3-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
SMILESCCOC(=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.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;1-3-33-21(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;5-12,28H,3-4,13-15H2,1-2H3;3-10,23,26H,2,11-12H2,1H3
InChIKeyHWXZXWWSTYEXRM-UHFFFAOYSA-N
XLogP13.41
TPSA303.78 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.38
LogP ≤ 513.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 158611912) is 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 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 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 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 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 HWXZXWWSTYEXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O4.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;1-3-33-21(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;5-12,28H,3-4,13-15H2,1-2H3;3-10,23,26H,2,11-12H2,1H3.
What are the key properties of 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?
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 1342.38 g/mol, XLogP of 13.41, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158611912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).