(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

C35H37N3O13S3-2 — CID 23596619

IUPAC(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(/C=C2/C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C35H39N3O13S3/c1-34(2)24-15-20(53(46,47)48)10-12-26(24)37(14-8-6-7-9-31(40)41)28(34)17-22-32(42)23(33(22)43)18-29-35(3,4)25-16-21(54(49,50)51)11-13-27(25)38(29)19-30(39)36-52(5,44)45/h10-13,15-18H,6-9,14,19H2,1-5H3,(H4-,36,39,40,41,42,43,46,47,48,49,50,51)/p-2
InChIKeyPHYRNFHTTIBIIC-UHFFFAOYSA-L
MW803.89 g/mol
LogP1.40
Rot. Bonds13

About (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 23596619) has the molecular formula C35H37N3O13S3-2 and a molecular weight of 803.89 g/mol. Its IUPAC name is (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID23596619
Molecular FormulaC35H37N3O13S3-2
Molecular Weight803.89 g/mol
Exact Mass803.15
IUPAC Name(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(/C=C2/C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C35H39N3O13S3/c1-34(2)24-15-20(53(46,47)48)10-12-26(24)37(14-8-6-7-9-31(40)41)28(34)17-22-32(42)23(33(22)43)18-29-35(3,4)25-16-21(54(49,50)51)11-13-27(25)38(29)19-30(39)36-52(5,44)45/h10-13,15-18H,6-9,14,19H2,1-5H3,(H4-,36,39,40,41,42,43,46,47,48,49,50,51)/p-2
InChIKeyPHYRNFHTTIBIIC-UHFFFAOYSA-L
XLogP1.40
TPSA261.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate 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

3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
C31H38N2O8S2
CID 176447594
CypHer5
CID 44140615
2-[5-(3,3-Dimethyl-5-sulfo-3H-indol-2-yl)-2,4-pentadien-1-ylidene]-2,3-dihydro-3,3-dimethyl-5-sulfo-1H-indole-1-hexanoic acid
CID 74932841
6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
CID 90434353
6-[[2-[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-en-1-yl]-2-oxoethyl]amino]hexanoic acid
CID 134606456
6-[2-[5-[3,3-Dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate (CID 23596619) is (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)C(/C=C2/C(=O)C(/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2[O-])=[N+](CC(=O)NS(C)(=O)=O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is PHYRNFHTTIBIIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H39N3O13S3/c1-34(2)24-15-20(53(46,47)48)10-12-26(24)37(14-8-6-7-9-31(40)41)28(34)17-22-32(42)23(33(22)43)18-29-35(3,4)25-16-21(54(49,50)51)11-13-27(25)38(29)19-30(39)36-52(5,44)45/h10-13,15-18H,6-9,14,19H2,1-5H3,(H4-,36,39,40,41,42,43,46,47,48,49,50,51)/p-2.
What are the key properties of (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate?
(2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 803.89 g/mol, XLogP of 1.40, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(5-carboxypentyl)-2-[[(3E)-3-[[1-[2-(methanesulfonamido)-2-oxoethyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 23596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).