1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride

C29H31ClN2O — CID 53424010

IUPAC1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride
SMILESCC1Cc2ccccc2/[N+]1=C/C=C1N(C)c2ccc(OCc3ccccc3)cc2C1(C)C.[Cl-]
InChIInChI=1S/C29H31N2O.ClH/c1-21-18-23-12-8-9-13-26(23)31(21)17-16-28-29(2,3)25-19-24(14-15-27(25)30(28)4)32-20-22-10-6-5-7-11-22;/h5-17,19,21H,18,20H2,1-4H3;1H/q+1;/p-1
InChIKeyXZZUWCWBEPOMAE-UHFFFAOYSA-M
MW459.03 g/mol
LogP3.24
Rot. Bonds4

About 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride

1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride (PubChem CID 53424010) has the molecular formula C29H31ClN2O and a molecular weight of 459.03 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride
PubChem CID53424010
Molecular FormulaC29H31ClN2O
Molecular Weight459.03 g/mol
Exact Mass458.21
IUPAC Name1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride
SMILESCC1Cc2ccccc2/[N+]1=C/C=C1N(C)c2ccc(OCc3ccccc3)cc2C1(C)C.[Cl-]
InChIInChI=1S/C29H31N2O.ClH/c1-21-18-23-12-8-9-13-26(23)31(21)17-16-28-29(2,3)25-19-24(14-15-27(25)30(28)4)32-20-22-10-6-5-7-11-22;/h5-17,19,21H,18,20H2,1-4H3;1H/q+1;/p-1
InChIKeyXZZUWCWBEPOMAE-UHFFFAOYSA-M
XLogP3.24
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride?
The IUPAC name of 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride (CID 53424010) is 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride.
What is the SMILES notation for 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride?
The canonical SMILES for 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride is CC1Cc2ccccc2/[N+]1=C/C=C1N(C)c2ccc(OCc3ccccc3)cc2C1(C)C.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride?
The InChIKey is XZZUWCWBEPOMAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O.ClH/c1-21-18-23-12-8-9-13-26(23)31(21)17-16-28-29(2,3)25-19-24(14-15-27(25)30(28)4)32-20-22-10-6-5-7-11-22;/h5-17,19,21H,18,20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride?
1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride has a molecular weight of 459.03 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole chloride is sourced from PubChem (CID 53424010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).