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

C38H41N5O11S — CID 22609052

IUPAC6-[(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
SMILESCC1(C)/C(=C/C=C/C=C/C2N(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C38H41N5O11S/c1-37(2)30-22-26(41(46)47)14-16-33(30)40(24-25-19-27(42(48)49)21-28(20-25)43(50)51)35(37)12-8-5-7-11-34-38(3,4)31-23-29(55(52,53)54)15-17-32(31)39(34)18-10-6-9-13-36(44)45/h5,7-8,11-12,14-17,19-23,35H,6,9-10,13,18,24H2,1-4H3,(H,44,45)(H,52,53,54)/b7-5+,12-8+,34-11-
InChIKeyHADPBZMQGPFWEB-PKZLPCIUSA-N
MW775.84 g/mol
LogP7.76
Rot. Bonds15

About 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

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 (PubChem CID 22609052) has the molecular formula C38H41N5O11S and a molecular weight of 775.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID22609052
Molecular FormulaC38H41N5O11S
Molecular Weight775.84 g/mol
Exact Mass775.25
IUPAC Name6-[(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
SMILESCC1(C)/C(=C/C=C/C=C/C2N(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C38H41N5O11S/c1-37(2)30-22-26(41(46)47)14-16-33(30)40(24-25-19-27(42(48)49)21-28(20-25)43(50)51)35(37)12-8-5-7-11-34-38(3,4)31-23-29(55(52,53)54)15-17-32(31)39(34)18-10-6-9-13-36(44)45/h5,7-8,11-12,14-17,19-23,35H,6,9-10,13,18,24H2,1-4H3,(H,44,45)(H,52,53,54)/b7-5+,12-8+,34-11-
InChIKeyHADPBZMQGPFWEB-PKZLPCIUSA-N
XLogP7.76
TPSA227.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.84
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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-[(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-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351
6-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 87581025
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-[(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
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[(2E)-2-[(2E,4E)-5-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90243218
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)/C(=C/C=C/C=C/C2N(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is HADPBZMQGPFWEB-PKZLPCIUSA-N. The full InChI is InChI=1S/C38H41N5O11S/c1-37(2)30-22-26(41(46)47)14-16-33(30)40(24-25-19-27(42(48)49)21-28(20-25)43(50)51)35(37)12-8-5-7-11-34-38(3,4)31-23-29(55(52,53)54)15-17-32(31)39(34)18-10-6-9-13-36(44)45/h5,7-8,11-12,14-17,19-23,35H,6,9-10,13,18,24H2,1-4H3,(H,44,45)(H,52,53,54)/b7-5+,12-8+,34-11-.
What are the key properties of 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?
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 has a molecular weight of 775.84 g/mol, XLogP of 7.76, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22609052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).