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

C30H34N2O5S — CID 57354063

IUPACmethyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole
SMILESCC1Cc2ccccc2/[N+]1=C/C=C1N(C)c2ccc(OCc3ccccc3)cc2C1(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C29H31N2O.CH4O4S/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;1-5-6(2,3)4/h5-17,19,21H,18,20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRPSUEIMUIXLTJY-UHFFFAOYSA-M
MW534.68 g/mol
LogP5.33
Rot. Bonds5

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

methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole (PubChem CID 57354063) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole.

Molecular Properties

Compound Namemethyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole
PubChem CID57354063
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Namemethyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole
SMILESCC1Cc2ccccc2/[N+]1=C/C=C1N(C)c2ccc(OCc3ccccc3)cc2C1(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C29H31N2O.CH4O4S/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;1-5-6(2,3)4/h5-17,19,21H,18,20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRPSUEIMUIXLTJY-UHFFFAOYSA-M
XLogP5.33
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole?
The IUPAC name of methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole (CID 57354063) is methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole.
What is the SMILES notation for methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole?
The canonical SMILES for methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole is CC1Cc2ccccc2/[N+]1=C/C=C1N(C)c2ccc(OCc3ccccc3)cc2C1(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole?
The InChIKey is RPSUEIMUIXLTJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O.CH4O4S/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;1-5-6(2,3)4/h5-17,19,21H,18,20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole?
methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole has a molecular weight of 534.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;1,3,3-trimethyl-2-[2-(2-methyl-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-5-phenylmethoxyindole is sourced from PubChem (CID 57354063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).