methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate

C24H25N2O2+ — CID 46499643

IUPACmethyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1c(C)[nH]c3ccccc13)=[N+]2C
InChIInChI=1S/C24H24N2O2/c1-15-17(18-8-6-7-9-20(18)25-15)11-13-22-24(2,3)19-14-16(23(27)28-5)10-12-21(19)26(22)4/h6-14H,1-5H3/p+1
InChIKeyCNANZYWKSUIRCE-UHFFFAOYSA-O
MW373.48 g/mol
LogP4.98
Rot. Bonds3

About methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate

methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate (PubChem CID 46499643) has the molecular formula C24H25N2O2+ and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
PubChem CID46499643
Molecular FormulaC24H25N2O2+
Molecular Weight373.48 g/mol
Exact Mass373.19
IUPAC Namemethyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1c(C)[nH]c3ccccc13)=[N+]2C
InChIInChI=1S/C24H24N2O2/c1-15-17(18-8-6-7-9-20(18)25-15)11-13-22-24(2,3)19-14-16(23(27)28-5)10-12-21(19)26(22)4/h6-14H,1-5H3/p+1
InChIKeyCNANZYWKSUIRCE-UHFFFAOYSA-O
XLogP4.98
TPSA45.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate 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

hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 146050921
methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
N-methyl-N-[1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]quinolin-1-ium-4-yl]acetamide
CID 71818828
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 4-[(E)-2-(4-oxo-1H-quinolin-2-yl)ethenyl]benzoate
CID 26366920
1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
CID 59595481
methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
CID 163421235

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate?
The IUPAC name of methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate (CID 46499643) is methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate.
What is the SMILES notation for methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate?
The canonical SMILES for methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1c(C)[nH]c3ccccc13)=[N+]2C.
What is the InChIKey of methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate?
The InChIKey is CNANZYWKSUIRCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O2/c1-15-17(18-8-6-7-9-20(18)25-15)11-13-22-24(2,3)19-14-16(23(27)28-5)10-12-21(19)26(22)4/h6-14H,1-5H3/p+1.
What are the key properties of methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate?
methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate is sourced from PubChem (CID 46499643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).