2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium

C27H32N3O3+ — CID 162275101

About 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium

2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium (PubChem CID 162275101) has the molecular formula C27H32N3O3+ and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
• PubChem CID: 162275101
• Molecular Formula: C27H32N3O3+
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.24
• IUPAC Name: 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
• SMILES: CC[n+]1c(C=CC=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)oc2ccccc21
• InChI: InChI=1S/C27H32N3O3/c1-6-28-23-10-7-8-11-24(23)33-26(28)13-9-12-25-27(4,5)21-18-20(30(31)32)14-15-22(21)29(25)17-16-19(2)3/h7-15,18-19H,6,16-17H2,1-5H3/q+1
• InChIKey: BSJXRIAQNCYLME-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 63.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium?

The IUPAC name of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium (CID 162275101) is 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium.

What is the SMILES notation for 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium?

The canonical SMILES for 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium is CC[n+]1c(C=CC=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)oc2ccccc21.

What is the InChIKey of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium?

The InChIKey is BSJXRIAQNCYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O3/c1-6-28-23-10-7-8-11-24(23)33-26(28)13-9-12-25-27(4,5)21-18-20(30(31)32)14-15-22(21)29(25)17-16-19(2)3/h7-15,18-19H,6,16-17H2,1-5H3/q+1.

What are the key properties of 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium?

2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium has a molecular weight of 446.57 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 162275101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).