(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C35H49NO11S3 — CID 90397159

IUPAC(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
SMILESC=C(/C=C/C=C1/N(CCOC)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c1cc(CCOC)ccc1C
InChIInChI=1S/C35H49NO11S3/c1-26-12-13-28(16-20-46-5)24-30(26)34(3,17-8-22-48(37,38)39)27(2)10-7-11-33-35(4,18-9-23-49(40,41)42)31-25-29(50(43,44)45)14-15-32(31)36(33)19-21-47-6/h7,10-15,24-25H,2,8-9,16-23H2,1,3-6H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b10-7+,33-11+
InChIKeyNYWIYJAUDMHWQE-VKPRTABESA-N
MW755.97 g/mol
LogP5.44
Rot. Bonds19

About (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90397159) has the molecular formula C35H49NO11S3 and a molecular weight of 755.97 g/mol. Its IUPAC name is (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
PubChem CID90397159
Molecular FormulaC35H49NO11S3
Molecular Weight755.97 g/mol
Exact Mass755.25
IUPAC Name(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
SMILESC=C(/C=C/C=C1/N(CCOC)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c1cc(CCOC)ccc1C
InChIInChI=1S/C35H49NO11S3/c1-26-12-13-28(16-20-46-5)24-30(26)34(3,17-8-22-48(37,38)39)27(2)10-7-11-33-35(4,18-9-23-49(40,41)42)31-25-29(50(43,44)45)14-15-32(31)36(33)19-21-47-6/h7,10-15,24-25H,2,8-9,16-23H2,1,3-6H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b10-7+,33-11+
InChIKeyNYWIYJAUDMHWQE-VKPRTABESA-N
XLogP5.44
TPSA184.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-1-ethyl-3-(2-methoxyethyl)-3-methyl-2-[(E)-5-methyl-4-methylidene-5-(2-methyl-5-sulfophenyl)-8-sulfooct-2-enylidene]indole-5-sulfonic acid
CID 90397155
6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid
CID 121427215
6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123607735
(2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 88564648
trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 131741085
trisodium;6-[2-[3-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 131732059
6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892
6-[2-[5-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 76532001
3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 137395153
(2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 90062116
6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123417795
4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid
CID 137395162

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?
The IUPAC name of (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 90397159) is (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.
What is the SMILES notation for (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?
The canonical SMILES for (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is C=C(/C=C/C=C1/N(CCOC)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c1cc(CCOC)ccc1C.
What is the InChIKey of (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?
The InChIKey is NYWIYJAUDMHWQE-VKPRTABESA-N. The full InChI is InChI=1S/C35H49NO11S3/c1-26-12-13-28(16-20-46-5)24-30(26)34(3,17-8-22-48(37,38)39)27(2)10-7-11-33-35(4,18-9-23-49(40,41)42)31-25-29(50(43,44)45)14-15-32(31)36(33)19-21-47-6/h7,10-15,24-25H,2,8-9,16-23H2,1,3-6H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b10-7+,33-11+.
What are the key properties of (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?
(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 755.97 g/mol, XLogP of 5.44, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90397159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).