[(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium

C30H30IN2O3+ — CID 163694422

IUPAC[(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium
SMILESC=C(Cc1ccc(CN(C)C)cc1)/C(=C1\C(=O)Nc2cc([IH+])ccc21)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C30H29IN2O3/c1-19(16-21-4-6-22(7-5-21)18-33(2)3)28(23-11-8-20(9-12-23)10-15-27(34)35)29-25-14-13-24(31)17-26(25)32-30(29)36/h4-9,11-14,17,31H,1,10,15-16,18H2,2-3H3,(H-,32,34,35,36)/p+1/b29-28+
InChIKeyJVSCYGMSRDMWNO-ZQHSETAFSA-O
MW593.49 g/mol
LogP1.88
Rot. Bonds9

About [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium

[(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium (PubChem CID 163694422) has the molecular formula C30H30IN2O3+ and a molecular weight of 593.49 g/mol. Its IUPAC name is [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium.

Molecular Properties

Compound Name[(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium
PubChem CID163694422
Molecular FormulaC30H30IN2O3+
Molecular Weight593.49 g/mol
Exact Mass593.13
IUPAC Name[(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium
SMILESC=C(Cc1ccc(CN(C)C)cc1)/C(=C1\C(=O)Nc2cc([IH+])ccc21)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C30H29IN2O3/c1-19(16-21-4-6-22(7-5-21)18-33(2)3)28(23-11-8-20(9-12-23)10-15-27(34)35)29-25-14-13-24(31)17-26(25)32-30(29)36/h4-9,11-14,17,31H,1,10,15-16,18H2,2-3H3,(H-,32,34,35,36)/p+1/b29-28+
InChIKeyJVSCYGMSRDMWNO-ZQHSETAFSA-O
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium?
The IUPAC name of [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium (CID 163694422) is [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium.
What is the SMILES notation for [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium?
The canonical SMILES for [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium is C=C(Cc1ccc(CN(C)C)cc1)/C(=C1\C(=O)Nc2cc([IH+])ccc21)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium?
The InChIKey is JVSCYGMSRDMWNO-ZQHSETAFSA-O. The full InChI is InChI=1S/C30H29IN2O3/c1-19(16-21-4-6-22(7-5-21)18-33(2)3)28(23-11-8-20(9-12-23)10-15-27(34)35)29-25-14-13-24(31)17-26(25)32-30(29)36/h4-9,11-14,17,31H,1,10,15-16,18H2,2-3H3,(H-,32,34,35,36)/p+1/b29-28+.
What are the key properties of [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium?
[(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium has a molecular weight of 593.49 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[1-[4-(2-carboxyethyl)phenyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]prop-2-enylidene]-2-oxo-1H-indol-6-yl]iodanium is sourced from PubChem (CID 163694422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).