4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid

C43H54N5O19S4+ — CID 123536237

IUPAC4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid
SMILESCC1(C)C(C=c2c(=O)c(=CC3N(CCCS(=O)(=O)O)c4ccc(C(=O)NCCCC(=O)O)cc4C3(C)C)c2=O)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21
InChIInChI=1S/C43H53N5O19S4/c1-42(2)30-21-25(39(53)44-11-5-8-35(49)50)9-10-31(30)47(14-6-16-68(56,57)58)33(42)23-28-37(51)29(38(28)52)24-34-43(3,4)36-27(41(55)46-13-19-71(65,66)67)20-26(40(54)45-12-18-70(62,63)64)22-32(36)48(34)15-7-17-69(59,60)61/h9-10,20-24,33H,5-8,11-19H2,1-4H3,(H7-,44,45,46,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/b28-23-,29-24+
InChIKeyCSQQTQQWOWPVQL-CELGBUAWSA-O
MW1073.19 g/mol
LogP-1.53
Rot. Bonds23

About 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid

4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid (PubChem CID 123536237) has the molecular formula C43H54N5O19S4+ and a molecular weight of 1073.19 g/mol. Its IUPAC name is 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid
PubChem CID123536237
Molecular FormulaC43H54N5O19S4+
Molecular Weight1073.19 g/mol
Exact Mass1072.23
IUPAC Name4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid
SMILESCC1(C)C(C=c2c(=O)c(=CC3N(CCCS(=O)(=O)O)c4ccc(C(=O)NCCCC(=O)O)cc4C3(C)C)c2=O)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21
InChIInChI=1S/C43H53N5O19S4/c1-42(2)30-21-25(39(53)44-11-5-8-35(49)50)9-10-31(30)47(14-6-16-68(56,57)58)33(42)23-28-37(51)29(38(28)52)24-34-43(3,4)36-27(41(55)46-13-19-71(65,66)67)20-26(40(54)45-12-18-70(62,63)64)22-32(36)48(34)15-7-17-69(59,60)61/h9-10,20-24,33H,5-8,11-19H2,1-4H3,(H7-,44,45,46,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/b28-23-,29-24+
InChIKeyCSQQTQQWOWPVQL-CELGBUAWSA-O
XLogP-1.53
TPSA382.47 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.19
LogP ≤ 5-1.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[(2E)-2-[(E)-5-[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]pent-4-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]butanoic acid
CID 129315233
4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-carbonyl]amino]butanoic acid
CID 154039014
3-[2-[3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-yl]propane-1-sulfonic acid
CID 147114095
3-[4-butanoyl-2-[(E,3E)-3-[5-(3-carboxypropylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;sulfur trioxide
CID 161391365
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164
3-[2-[(E,3E)-3-[4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-4,6-bis[3-(4-carboxy-2,6-dipropoxyphenyl)propylcarbamoyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[3,3-dimethyl-4,6-bis(propylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propylcarbamoyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 159565910
6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544
2-[3-[3,3-dimethyl-4,6-bis[[2-oxo-2-(2-sulfoethylamino)ethyl]carbamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]butylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 123286868
2-[5-[4-formyl-3,3-dimethyl-1-(2-sulfoethyl)-6-(2-sulfoethylcarbamoyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 163956746
12-[[2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-5-carbonyl]amino]dodecanoic acid
CID 90988838
6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629494
6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 175629811

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid (CID 123536237) is 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid is CC1(C)C(C=c2c(=O)c(=CC3N(CCCS(=O)(=O)O)c4ccc(C(=O)NCCCC(=O)O)cc4C3(C)C)c2=O)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c21.
What is the InChIKey of 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid?
The InChIKey is CSQQTQQWOWPVQL-CELGBUAWSA-O. The full InChI is InChI=1S/C43H53N5O19S4/c1-42(2)30-21-25(39(53)44-11-5-8-35(49)50)9-10-31(30)47(14-6-16-68(56,57)58)33(42)23-28-37(51)29(38(28)52)24-34-43(3,4)36-27(41(55)46-13-19-71(65,66)67)20-26(40(54)45-12-18-70(62,63)64)22-32(36)48(34)15-7-17-69(59,60)61/h9-10,20-24,33H,5-8,11-19H2,1-4H3,(H7-,44,45,46,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/b28-23-,29-24+.
What are the key properties of 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid?
4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid has a molecular weight of 1073.19 g/mol, XLogP of -1.53, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 123536237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).