(2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one

C28H18N4O3 — CID 139422612

IUPAC(2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one
SMILESO=C1/C(=C2/Cc3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C28H18N4O3/c33-26-21-6-2-4-8-23(21)32(28(35)19-11-15-30-16-12-19)25(26)24-17-20-5-1-3-7-22(20)31(24)27(34)18-9-13-29-14-10-18/h1-16H,17H2/b25-24+
InChIKeyDCSXRIRUHUJZDJ-OCOZRVBESA-N
MW458.48 g/mol
LogP4.43
Rot. Bonds2

About (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one

(2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one (PubChem CID 139422612) has the molecular formula C28H18N4O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one
PubChem CID139422612
Molecular FormulaC28H18N4O3
Molecular Weight458.48 g/mol
Exact Mass458.14
IUPAC Name(2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one
SMILESO=C1/C(=C2/Cc3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C28H18N4O3/c33-26-21-6-2-4-8-23(21)32(28(35)19-11-15-30-16-12-19)25(26)24-17-20-5-1-3-7-22(20)31(24)27(34)18-9-13-29-14-10-18/h1-16H,17H2/b25-24+
InChIKeyDCSXRIRUHUJZDJ-OCOZRVBESA-N
XLogP4.43
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
The IUPAC name of (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one (CID 139422612) is (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one.
What is the SMILES notation for (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
The canonical SMILES for (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one is O=C1/C(=C2/Cc3ccccc3N2C(=O)c2ccncc2)N(C(=O)c2ccncc2)c2ccccc21.
What is the InChIKey of (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
The InChIKey is DCSXRIRUHUJZDJ-OCOZRVBESA-N. The full InChI is InChI=1S/C28H18N4O3/c33-26-21-6-2-4-8-23(21)32(28(35)19-11-15-30-16-12-19)25(26)24-17-20-5-1-3-7-22(20)31(24)27(34)18-9-13-29-14-10-18/h1-16H,17H2/b25-24+.
What are the key properties of (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
(2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one has a molecular weight of 458.48 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(pyridine-4-carbonyl)-2-[1-(pyridine-4-carbonyl)-3H-indol-2-ylidene]indol-3-one is sourced from PubChem (CID 139422612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).