tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate

C28H24N4O4 — CID 162528831

IUPACtert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
SMILESC=CC(=O)N1Cc2c(cccc2-c2ccc3c(c2)c(-c2cccnc2)nn3C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C28H24N4O4/c1-5-24(33)31-16-22-19(9-6-10-20(22)26(31)34)17-11-12-23-21(14-17)25(18-8-7-13-29-15-18)30-32(23)27(35)36-28(2,3)4/h5-15H,1,16H2,2-4H3
InChIKeyKOWZDZWBPVDYBR-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate

tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate (PubChem CID 162528831) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
PubChem CID162528831
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Nametert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate
SMILESC=CC(=O)N1Cc2c(cccc2-c2ccc3c(c2)c(-c2cccnc2)nn3C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C28H24N4O4/c1-5-24(33)31-16-22-19(9-6-10-20(22)26(31)34)17-11-12-23-21(14-17)25(18-8-7-13-29-15-18)30-32(23)27(35)36-28(2,3)4/h5-15H,1,16H2,2-4H3
InChIKeyKOWZDZWBPVDYBR-UHFFFAOYSA-N
XLogP5.22
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate (CID 162528831) is tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate is C=CC(=O)N1Cc2c(cccc2-c2ccc3c(c2)c(-c2cccnc2)nn3C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate?
The InChIKey is KOWZDZWBPVDYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-5-24(33)31-16-22-19(9-6-10-20(22)26(31)34)17-11-12-23-21(14-17)25(18-8-7-13-29-15-18)30-32(23)27(35)36-28(2,3)4/h5-15H,1,16H2,2-4H3.
What are the key properties of tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate?
tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-oxo-2-prop-2-enoyl-3H-isoindol-4-yl)-3-pyridin-3-ylindazole-1-carboxylate is sourced from PubChem (CID 162528831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).