4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid

C37H47ClN2O6S2 — CID 175036545

IUPAC4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(=CC=C2CCC(C=CC3N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C37H47ClN2O6S2/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46/h5-8,13-16,19-22,33H,9-12,17-18,23-26H2,1-4H3,(H,41,42,43)(H,44,45,46)
InChIKeyXHFAQJXADVGVOG-UHFFFAOYSA-N
MW715.38 g/mol
LogP7.94
Rot. Bonds13

About 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid (PubChem CID 175036545) has the molecular formula C37H47ClN2O6S2 and a molecular weight of 715.38 g/mol. Its IUPAC name is 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
PubChem CID175036545
Molecular FormulaC37H47ClN2O6S2
Molecular Weight715.38 g/mol
Exact Mass714.26
IUPAC Name4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(=CC=C2CCC(C=CC3N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C37H47ClN2O6S2/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46/h5-8,13-16,19-22,33H,9-12,17-18,23-26H2,1-4H3,(H,41,42,43)(H,44,45,46)
InChIKeyXHFAQJXADVGVOG-UHFFFAOYSA-N
XLogP7.94
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.38
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 6007258
potassium 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-sulfonate
CID 166070377
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-2H-benzo[e]indol-3-yl]butane-1-sulfonic acid
CID 130211230
4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 90380495
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 88934278
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2-ethyl-3,3-dimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 89289040
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91122214
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 134941025

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid (CID 175036545) is 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=C2CCC(C=CC3N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid?
The InChIKey is XHFAQJXADVGVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN2O6S2/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46/h5-8,13-16,19-22,33H,9-12,17-18,23-26H2,1-4H3,(H,41,42,43)(H,44,45,46).
What are the key properties of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid?
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid has a molecular weight of 715.38 g/mol, XLogP of 7.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 175036545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).