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

C36H42N3O5+ — CID 140612865

IUPAC3-[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
SMILESCNC(=O)CCC1(C)c2ccccc2[NH+](CCC(=O)O)C1/C=C/C=C1/N(CCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C36H41N3O5/c1-35(2)29(39(23-20-33(43)44)28-17-16-24-10-5-6-11-25(24)34(28)35)14-9-15-30-36(3,21-18-31(40)37-4)26-12-7-8-13-27(26)38(30)22-19-32(41)42/h5-17,30H,18-23H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/p+1/b15-9+,29-14+
InChIKeyCMOWJYIBXRZKSO-YLCLHXOKSA-O
MW596.75 g/mol
LogP4.71
Rot. Bonds11

About 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

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 (PubChem CID 140612865) has the molecular formula C36H42N3O5+ and a molecular weight of 596.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID140612865
Molecular FormulaC36H42N3O5+
Molecular Weight596.75 g/mol
Exact Mass596.31
IUPAC Name3-[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
SMILESCNC(=O)CCC1(C)c2ccccc2[NH+](CCC(=O)O)C1/C=C/C=C1/N(CCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C36H41N3O5/c1-35(2)29(39(23-20-33(43)44)28-17-16-24-10-5-6-11-25(24)34(28)35)14-9-15-30-36(3,21-18-31(40)37-4)26-12-7-8-13-27(26)38(30)22-19-32(41)42/h5-17,30H,18-23H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/p+1/b15-9+,29-14+
InChIKeyCMOWJYIBXRZKSO-YLCLHXOKSA-O
XLogP4.71
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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

(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
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 140612881
3-[1,1-dimethyl-2-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-2,3-dihydrobenzo[e]indol-3-ium-3-yl]-N-methylpropanamide
CID 140612868
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145337998
6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 74408733
methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide
CID 53259935
(2E)-2-[(E)-3-[1,1-dimethyl-3-(6-methylheptyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-methylpentyl)-2,3-dihydrobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1,3-trimethylbenzo[e]indole;(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-methylpentyl)-2,3-dihydrobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-methylpentyl)-1,2-dihydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3,3-trimethylindole;(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-methylpentyl)-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 158922794
3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid
CID 161042313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CCC1(C)c2ccccc2[NH+](CCC(=O)O)C1/C=C/C=C1/N(CCC(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 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?
The InChIKey is CMOWJYIBXRZKSO-YLCLHXOKSA-O. The full InChI is InChI=1S/C36H41N3O5/c1-35(2)29(39(23-20-33(43)44)28-17-16-24-10-5-6-11-25(24)34(28)35)14-9-15-30-36(3,21-18-31(40)37-4)26-12-7-8-13-27(26)38(30)22-19-32(41)42/h5-17,30H,18-23H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/p+1/b15-9+,29-14+.
What are the key properties of 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?
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 has a molecular weight of 596.75 g/mol, XLogP of 4.71, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140612865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).