2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium

C30H38N3O3+ — CID 161410432

About 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium

2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium (PubChem CID 161410432) has the molecular formula C30H38N3O3+ and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
• PubChem CID: 161410432
• Molecular Formula: C30H38N3O3+
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.29
• IUPAC Name: 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
• SMILES: COc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](C)c3ccc([N+](=O)[O-])cc3C1(C)C)N2CCC(C)C
• InChI: InChI=1S/C30H38N3O3/c1-20(2)16-17-32-26-15-13-22(36-8)19-24(26)30(5,6)28(32)11-9-10-27-29(3,4)23-18-21(33(34)35)12-14-25(23)31(27)7/h9-15,18-20H,16-17H2,1-8H3/q+1
• InChIKey: XNSRGERQXXJVJT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 58.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	6.89
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-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium?

The IUPAC name of 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium (CID 161410432) is 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium.

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

The canonical SMILES for 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium is COc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](C)c3ccc([N+](=O)[O-])cc3C1(C)C)N2CCC(C)C.

What is the InChIKey of 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium?

The InChIKey is XNSRGERQXXJVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3O3/c1-20(2)16-17-32-26-15-13-22(36-8)19-24(26)30(5,6)28(32)11-9-10-27-29(3,4)23-18-21(33(34)35)12-14-25(23)31(27)7/h9-15,18-20H,16-17H2,1-8H3/q+1.

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

2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium has a molecular weight of 488.65 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium is sourced from PubChem (CID 161410432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).