tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate

C24H22N4O4 — CID 86612052

IUPACtert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate
SMILESCOc1nnc(-c2ccncc2)cc1-c1cc2ccc(C=O)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H22N4O4/c1-24(2,3)32-23(30)28-20-11-15(14-29)5-6-17(20)12-21(28)18-13-19(26-27-22(18)31-4)16-7-9-25-10-8-16/h5-14H,1-4H3
InChIKeyYMXCYVFHBBVUPN-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate

tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate (PubChem CID 86612052) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate
PubChem CID86612052
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Nametert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate
SMILESCOc1nnc(-c2ccncc2)cc1-c1cc2ccc(C=O)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H22N4O4/c1-24(2,3)32-23(30)28-20-11-15(14-29)5-6-17(20)12-21(28)18-13-19(26-27-22(18)31-4)16-7-9-25-10-8-16/h5-14H,1-4H3
InChIKeyYMXCYVFHBBVUPN-UHFFFAOYSA-N
XLogP4.76
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate (CID 86612052) is tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate is COc1nnc(-c2ccncc2)cc1-c1cc2ccc(C=O)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate?
The InChIKey is YMXCYVFHBBVUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-24(2,3)32-23(30)28-20-11-15(14-29)5-6-17(20)12-21(28)18-13-19(26-27-22(18)31-4)16-7-9-25-10-8-16/h5-14H,1-4H3.
What are the key properties of tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate?
tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-formyl-2-(3-methoxy-6-pyridin-4-ylpyridazin-4-yl)indole-1-carboxylate is sourced from PubChem (CID 86612052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).