6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]

C32H33BrN3O2+ — CID 76584502

About 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]

6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole] (PubChem CID 76584502) has the molecular formula C32H33BrN3O2+ and a molecular weight of 571.54 g/mol. Its IUPAC name is 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole].

Molecular Properties

• Compound Name: 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]
• PubChem CID: 76584502
• Molecular Formula: C32H33BrN3O2+
• Molecular Weight: 571.54 g/mol
• Exact Mass: 570.18
• IUPAC Name: 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]
• SMILES: CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C2(CCCCC2)c2cc([N+](=O)[O-])c(Br)cc21
• InChI: InChI=1S/C32H33BrN3O2/c1-31(2)28(34(3)25-16-15-21-11-6-7-12-22(21)30(25)31)13-10-14-29-32(17-8-5-9-18-32)23-19-27(36(37)38)24(33)20-26(23)35(29)4/h6-7,10-16,19-20H,5,8-9,17-18H2,1-4H3/q+1
• InChIKey: IFBRPCYFZRKAFF-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 49.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]?

The IUPAC name of 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole] (CID 76584502) is 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole].

What is the SMILES notation for 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]?

The canonical SMILES for 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole] is CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C2(CCCCC2)c2cc([N+](=O)[O-])c(Br)cc21.

What is the InChIKey of 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]?

The InChIKey is IFBRPCYFZRKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN3O2/c1-31(2)28(34(3)25-16-15-21-11-6-7-12-22(21)30(25)31)13-10-14-29-32(17-8-5-9-18-32)23-19-27(36(37)38)24(33)20-26(23)35(29)4/h6-7,10-16,19-20H,5,8-9,17-18H2,1-4H3/q+1.

What are the key properties of 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole]?

6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole] has a molecular weight of 571.54 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-bromo-1'-methyl-5'-nitro-2'-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]spiro[cyclohexane-1,3'-indole] is sourced from PubChem (CID 76584502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).