1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one

C34H29N4O6+ — CID 76681207

IUPAC1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one
SMILESCC(=O)CC1(C)C(=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2Cc2ccccc2)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C34H29N4O6/c1-23(39)20-34(2)28-17-26(37(40)41)13-15-29(28)35(21-24-9-5-3-6-10-24)32(34)19-33-36(22-25-11-7-4-8-12-25)30-16-14-27(38(42)43)18-31(30)44-33/h3-19H,20-22H2,1-2H3/q+1
InChIKeyFHIWFCWSGPFWDB-UHFFFAOYSA-N
MW589.63 g/mol
LogP6.88
Rot. Bonds9

About 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one

1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one (PubChem CID 76681207) has the molecular formula C34H29N4O6+ and a molecular weight of 589.63 g/mol. Its IUPAC name is 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one
PubChem CID76681207
Molecular FormulaC34H29N4O6+
Molecular Weight589.63 g/mol
Exact Mass589.21
IUPAC Name1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one
SMILESCC(=O)CC1(C)C(=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2Cc2ccccc2)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C34H29N4O6/c1-23(39)20-34(2)28-17-26(37(40)41)13-15-29(28)35(21-24-9-5-3-6-10-24)32(34)19-33-36(22-25-11-7-4-8-12-25)30-16-14-27(38(42)43)18-31(30)44-33/h3-19H,20-22H2,1-2H3/q+1
InChIKeyFHIWFCWSGPFWDB-UHFFFAOYSA-N
XLogP6.88
TPSA123.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one?
The IUPAC name of 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one (CID 76681207) is 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one is CC(=O)CC1(C)C(=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2Cc2ccccc2)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one?
The InChIKey is FHIWFCWSGPFWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N4O6/c1-23(39)20-34(2)28-17-26(37(40)41)13-15-29(28)35(21-24-9-5-3-6-10-24)32(34)19-33-36(22-25-11-7-4-8-12-25)30-16-14-27(38(42)43)18-31(30)44-33/h3-19H,20-22H2,1-2H3/q+1.
What are the key properties of 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one?
1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one has a molecular weight of 589.63 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-2-[(3-benzyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-methyl-5-nitroindol-3-yl]propan-2-one is sourced from PubChem (CID 76681207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).