6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid

C28H34N2O5S — CID 87581025

IUPAC6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
SMILESCC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)O)C1/C=C/C=C/C=C/Nc1ccccc1
InChIInChI=1S/C28H34N2O5S/c1-28(2)24-21-23(36(33,34)35)17-18-25(24)30(20-12-6-10-16-27(31)32)26(28)15-9-3-4-11-19-29-22-13-7-5-8-14-22/h3-5,7-9,11,13-15,17-19,21,26,29H,6,10,12,16,20H2,1-2H3,(H,31,32)(H,33,34,35)/b4-3+,15-9+,19-11+
InChIKeyXSOYQJPJPYJOKZ-SVFXTJDPSA-N
MW510.66 g/mol
LogP5.78
Rot. Bonds12

About 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid

6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid (PubChem CID 87581025) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
PubChem CID87581025
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
SMILESCC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)O)C1/C=C/C=C/C=C/Nc1ccccc1
InChIInChI=1S/C28H34N2O5S/c1-28(2)24-21-23(36(33,34)35)17-18-25(24)30(20-12-6-10-16-27(31)32)26(28)15-9-3-4-11-19-29-22-13-7-5-8-14-22/h3-5,7-9,11,13-15,17-19,21,26,29H,6,10,12,16,20H2,1-2H3,(H,31,32)(H,33,34,35)/b4-3+,15-9+,19-11+
InChIKeyXSOYQJPJPYJOKZ-SVFXTJDPSA-N
XLogP5.78
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129078492
3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-5-(diethylamino)-3,3-dimethyl-2H-indol-1-yl]propan-1-ol
CID 164938741
6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfo-3a,4-dihydroindol-1-yl]hexanoic acid
CID 141316677
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
6-[(2Z)-2-[(2E,4E)-5-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-nitro-2H-indol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 22609052
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfo-2H-indol-2-yl]prop-2-enyl]-3,3-dimethyl-2H-indole-5-sulfonic acid
CID 175582095
6-[2,3-dimethyl-5-sulfo-3-(3-sulfopropyl)-2H-indol-1-yl]hexanoic acid
CID 141383564
3-[2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3-methyl-5-sulfoindol-1-ium-3-yl]propane-1-sulfonate
CID 172858499
2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-2H-indole-5-sulfonic acid
CID 145140606
6-[(2E)-2-[[3-[(Z)-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57322122
6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129200529
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid (CID 87581025) is 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid is CC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)O)C1/C=C/C=C/C=C/Nc1ccccc1.
What is the InChIKey of 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid?
The InChIKey is XSOYQJPJPYJOKZ-SVFXTJDPSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-28(2)24-21-23(36(33,34)35)17-18-25(24)30(20-12-6-10-16-27(31)32)26(28)15-9-3-4-11-19-29-22-13-7-5-8-14-22/h3-5,7-9,11,13-15,17-19,21,26,29H,6,10,12,16,20H2,1-2H3,(H,31,32)(H,33,34,35)/b4-3+,15-9+,19-11+.
What are the key properties of 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid?
6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid has a molecular weight of 510.66 g/mol, XLogP of 5.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid is sourced from PubChem (CID 87581025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).