methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate

C27H31N2O2+ — CID 3399589

About methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate

methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate (PubChem CID 3399589) has the molecular formula C27H31N2O2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
• PubChem CID: 3399589
• Molecular Formula: C27H31N2O2+
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.24
• IUPAC Name: methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccccc3C1(C)C)N2C
• InChI: InChI=1S/C27H31N2O2/c1-26(2)19-11-8-9-12-21(19)28(5)23(26)13-10-14-24-27(3,4)20-17-18(25(30)31-7)15-16-22(20)29(24)6/h8-17H,1-7H3/q+1
• InChIKey: NOUHBDDRBCPUFS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 32.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate?

The IUPAC name of methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate (CID 3399589) is methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate.

What is the SMILES notation for methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate?

The canonical SMILES for methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccccc3C1(C)C)N2C.

What is the InChIKey of methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate?

The InChIKey is NOUHBDDRBCPUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O2/c1-26(2)19-11-8-9-12-21(19)28(5)23(26)13-10-14-24-27(3,4)20-17-18(25(30)31-7)15-16-22(20)29(24)6/h8-17H,1-7H3/q+1.

What are the key properties of methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate?

methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate is sourced from PubChem (CID 3399589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).