2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate

C62H42N6O8 — CID 159679080

IUPAC2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate
SMILESO=C(Oc1c(-c2[nH]c3ccccc3c2OC(=O)c2ccncc2)[nH]c2ccccc12)c1ccncc1.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C28H18N4O4.C17H13NO2.C17H11NO2/c33-27(17-9-13-29-14-10-17)35-25-19-5-1-3-7-21(19)31-23(25)24-26(20-6-2-4-8-22(20)32-24)36-28(34)18-11-15-30-16-12-18;2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h1-16,31-32H;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-
InChIKeyMUZHWQDPZNNRTJ-JBXOLQDTSA-N
MW999.05 g/mol
LogP12.39
Rot. Bonds6

About 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate

2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate (PubChem CID 159679080) has the molecular formula C62H42N6O8 and a molecular weight of 999.05 g/mol. Its IUPAC name is 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate
PubChem CID159679080
Molecular FormulaC62H42N6O8
Molecular Weight999.05 g/mol
Exact Mass998.31
IUPAC Name2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate
SMILESO=C(Oc1c(-c2[nH]c3ccccc3c2OC(=O)c2ccncc2)[nH]c2ccccc12)c1ccncc1.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C28H18N4O4.C17H13NO2.C17H11NO2/c33-27(17-9-13-29-14-10-17)35-25-19-5-1-3-7-21(19)31-23(25)24-26(20-6-2-4-8-22(20)32-24)36-28(34)18-11-15-30-16-12-18;2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h1-16,31-32H;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-
InChIKeyMUZHWQDPZNNRTJ-JBXOLQDTSA-N
XLogP12.39
TPSA212.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500999.05
LogP ≤ 512.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate?
The IUPAC name of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate (CID 159679080) is 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate.
What is the SMILES notation for 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate?
The canonical SMILES for 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate is O=C(Oc1c(-c2[nH]c3ccccc3c2OC(=O)c2ccncc2)[nH]c2ccccc12)c1ccncc1.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21.
What is the InChIKey of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate?
The InChIKey is MUZHWQDPZNNRTJ-JBXOLQDTSA-N. The full InChI is InChI=1S/C28H18N4O4.C17H13NO2.C17H11NO2/c33-27(17-9-13-29-14-10-17)35-25-19-5-1-3-7-21(19)31-23(25)24-26(20-6-2-4-8-22(20)32-24)36-28(34)18-11-15-30-16-12-18;2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h1-16,31-32H;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-.
What are the key properties of 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate?
2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate has a molecular weight of 999.05 g/mol, XLogP of 12.39, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate is sourced from PubChem (CID 159679080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).