(2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid

C46H52N3O5+ — CID 140612871

IUPAC(2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid
SMILESCNC(=O)CCC1(C)c2cc(C(=O)O)ccc2[NH+](CCCc2ccccc2)C1/C=C/C=C1/N(CCCc2ccccc2)c2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C46H51N3O5/c1-45(2)36-30-34(43(51)52)22-24-38(36)48(28-12-18-32-14-7-5-8-15-32)40(45)20-11-21-41-46(3,27-26-42(50)47-4)37-31-35(44(53)54)23-25-39(37)49(41)29-13-19-33-16-9-6-10-17-33/h5-11,14-17,20-25,30-31,41H,12-13,18-19,26-29H2,1-4H3,(H,47,50)(H,51,52)(H,53,54)/p+1/b21-11+,40-20+
InChIKeyRRQOPNIUGBQJGV-ZOEAGCTFSA-O
MW726.94 g/mol
LogP7.27
Rot. Bonds15

About (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid

(2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid (PubChem CID 140612871) has the molecular formula C46H52N3O5+ and a molecular weight of 726.94 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid
PubChem CID140612871
Molecular FormulaC46H52N3O5+
Molecular Weight726.94 g/mol
Exact Mass726.39
IUPAC Name(2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid
SMILESCNC(=O)CCC1(C)c2cc(C(=O)O)ccc2[NH+](CCCc2ccccc2)C1/C=C/C=C1/N(CCCc2ccccc2)c2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C46H51N3O5/c1-45(2)36-30-34(43(51)52)22-24-38(36)48(28-12-18-32-14-7-5-8-15-32)40(45)20-11-21-41-46(3,27-26-42(50)47-4)37-31-35(44(53)54)23-25-39(37)49(41)29-13-19-33-16-9-6-10-17-33/h5-11,14-17,20-25,30-31,41H,12-13,18-19,26-29H2,1-4H3,(H,47,50)(H,51,52)(H,53,54)/p+1/b21-11+,40-20+
InChIKeyRRQOPNIUGBQJGV-ZOEAGCTFSA-O
XLogP7.27
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1,2-dihydroindol-1-ium-1-yl]propanoic acid
CID 140612865
(2E)-5-bromo-2-[(2E,4E,6E)-9-(5-bromo-2-methylphenyl)-9-methyl-8-methylidenedeca-2,4,6-trienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122536750
2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate
CID 59902795
(2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 140722967
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 118731725
(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 171470529
(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 140722964
(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
CID 143637645
4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate
CID 176842334
(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid
CID 59971037

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid?
The IUPAC name of (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid (CID 140612871) is (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid?
The canonical SMILES for (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid is CNC(=O)CCC1(C)c2cc(C(=O)O)ccc2[NH+](CCCc2ccccc2)C1/C=C/C=C1/N(CCCc2ccccc2)c2ccc(C(=O)O)cc2C1(C)C.
What is the InChIKey of (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid?
The InChIKey is RRQOPNIUGBQJGV-ZOEAGCTFSA-O. The full InChI is InChI=1S/C46H51N3O5/c1-45(2)36-30-34(43(51)52)22-24-38(36)48(28-12-18-32-14-7-5-8-15-32)40(45)20-11-21-41-46(3,27-26-42(50)47-4)37-31-35(44(53)54)23-25-39(37)49(41)29-13-19-33-16-9-6-10-17-33/h5-11,14-17,20-25,30-31,41H,12-13,18-19,26-29H2,1-4H3,(H,47,50)(H,51,52)(H,53,54)/p+1/b21-11+,40-20+.
What are the key properties of (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid?
(2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid has a molecular weight of 726.94 g/mol, XLogP of 7.27, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[5-carboxy-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1-(3-phenylpropyl)-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole-5-carboxylic acid is sourced from PubChem (CID 140612871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).