2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid

C27H31BrN2O3S — CID 175823615

IUPAC2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid
SMILESCN1/C(=C/C=C(Br)/C=C/C2N(C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C27H31BrN2O3S/c1-26(2)20-9-7-8-10-22(20)29(5)24(26)15-11-18(28)12-16-25-27(3,4)21-17-19(34(31,32)33)13-14-23(21)30(25)6/h7-17,25H,1-6H3,(H,31,32,33)/b16-12+,18-11-,24-15+
InChIKeyQEFUXNXTSXJRHH-AXFRHAFXSA-N
MW543.53 g/mol
LogP6.18
Rot. Bonds4

About 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid

2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid (PubChem CID 175823615) has the molecular formula C27H31BrN2O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid
PubChem CID175823615
Molecular FormulaC27H31BrN2O3S
Molecular Weight543.53 g/mol
Exact Mass542.12
IUPAC Name2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid
SMILESCN1/C(=C/C=C(Br)/C=C/C2N(C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C27H31BrN2O3S/c1-26(2)20-9-7-8-10-22(20)29(5)24(26)15-11-18(28)12-16-25-27(3,4)21-17-19(34(31,32)33)13-14-23(21)30(25)6/h7-17,25H,1-6H3,(H,31,32,33)/b16-12+,18-11-,24-15+
InChIKeyQEFUXNXTSXJRHH-AXFRHAFXSA-N
XLogP6.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 123627481
N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine
CID 122695899
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 87080259
2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90752247
(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
CID 177475428
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59951545
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
4-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]benzenesulfonamide
CID 2318317
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
2-[2-[2-chloro-3-[2-(1,3,3,5-tetramethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3,5-tetramethylindole
CID 163149464

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid?
The IUPAC name of 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid (CID 175823615) is 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid.
What is the SMILES notation for 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid?
The canonical SMILES for 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid is CN1/C(=C/C=C(Br)/C=C/C2N(C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid?
The InChIKey is QEFUXNXTSXJRHH-AXFRHAFXSA-N. The full InChI is InChI=1S/C27H31BrN2O3S/c1-26(2)20-9-7-8-10-22(20)29(5)24(26)15-11-18(28)12-16-25-27(3,4)21-17-19(34(31,32)33)13-14-23(21)30(25)6/h7-17,25H,1-6H3,(H,31,32,33)/b16-12+,18-11-,24-15+.
What are the key properties of 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid?
2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid has a molecular weight of 543.53 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,5E)-3-bromo-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3,3-trimethyl-2H-indole-5-sulfonic acid is sourced from PubChem (CID 175823615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).