3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one

C28H23N5O4 — CID 10074426

IUPAC3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one
SMILESCn1c2ccccc2c2c1cc(-c1noc3ccc(C(C)(C)C)nc13)c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H23N5O4/c1-28(2,3)23-14-13-22-25(29-23)24(30-37-22)19-15-21-26(18-7-5-6-8-20(18)31(21)4)32(27(19)34)16-9-11-17(12-10-16)33(35)36/h5-15H,1-4H3
InChIKeyRPXZKSDSKUIMQS-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.89
Rot. Bonds3

About 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one

3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one (PubChem CID 10074426) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one
PubChem CID10074426
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one
SMILESCn1c2ccccc2c2c1cc(-c1noc3ccc(C(C)(C)C)nc13)c(=O)n2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H23N5O4/c1-28(2,3)23-14-13-22-25(29-23)24(30-37-22)19-15-21-26(18-7-5-6-8-20(18)31(21)4)32(27(19)34)16-9-11-17(12-10-16)33(35)36/h5-15H,1-4H3
InChIKeyRPXZKSDSKUIMQS-UHFFFAOYSA-N
XLogP5.89
TPSA108.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one?
The IUPAC name of 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one (CID 10074426) is 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one is Cn1c2ccccc2c2c1cc(-c1noc3ccc(C(C)(C)C)nc13)c(=O)n2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one?
The InChIKey is RPXZKSDSKUIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c1-28(2,3)23-14-13-22-25(29-23)24(30-37-22)19-15-21-26(18-7-5-6-8-20(18)31(21)4)32(27(19)34)16-9-11-17(12-10-16)33(35)36/h5-15H,1-4H3.
What are the key properties of 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one?
3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one has a molecular weight of 493.52 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-[1,2]oxazolo[4,5-b]pyridin-3-yl)-5-methyl-1-(4-nitrophenyl)pyrido[3,2-b]indol-2-one is sourced from PubChem (CID 10074426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).