2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid

C39H30N2O2S3 — CID 78051179

IUPAC2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(C=CC6=Nc7ccc(C(=O)O)cc7C6(C)C)s5)s4)s3)ccc21
InChIInChI=1S/C39H30N2O2S3/c1-4-41-30-8-6-5-7-26(30)27-21-23(10-14-31(27)41)32-16-17-35(45-32)36-19-18-34(46-36)33-15-11-25(44-33)12-20-37-39(2,3)28-22-24(38(42)43)9-13-29(28)40-37/h5-22H,4H2,1-3H3,(H,42,43)
InChIKeyJARFGOGOFJXOBI-UHFFFAOYSA-N
MW654.88 g/mol
LogP11.78
Rot. Bonds7

About 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid

2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid (PubChem CID 78051179) has the molecular formula C39H30N2O2S3 and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
PubChem CID78051179
Molecular FormulaC39H30N2O2S3
Molecular Weight654.88 g/mol
Exact Mass654.15
IUPAC Name2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(C=CC6=Nc7ccc(C(=O)O)cc7C6(C)C)s5)s4)s3)ccc21
InChIInChI=1S/C39H30N2O2S3/c1-4-41-30-8-6-5-7-26(30)27-21-23(10-14-31(27)41)32-16-17-35(45-32)36-19-18-34(46-36)33-15-11-25(44-33)12-20-37-39(2,3)28-22-24(38(42)43)9-13-29(28)40-37/h5-22H,4H2,1-3H3,(H,42,43)
InChIKeyJARFGOGOFJXOBI-UHFFFAOYSA-N
XLogP11.78
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid with MolForge

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Related Compounds

4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid
CID 2060232
4-(3-Cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
CID 58437368
4-[(5Z)-5-[(9-methylcarbazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 155517820
MK-2 Dye
CID 71310872
4-[3-(3-Carboxypropyl)phenyl]-4,9-dimethyl-10-oxothieno[2,3-b]carbazole-2-carboxylic acid
CID 44269430
9-Benzyl-4-[3-(carboxymethyl)phenyl]-4-methyl-10-oxothieno[2,3-b]carbazole-2-carboxylic acid
CID 44269470
4-[3-(Carboxymethyl)phenyl]-4,9-dimethyl-10-oxothieno[2,3-b]carbazole-2-carboxylic acid
CID 44269496
5-Methyl-[1]benzothiolo[3,2-b]quinolin-5-ium-2-carboxylic acid iodide
CID 44422483
MK-2 Dye, 95%
CID 71528224
3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic Acid
CID 10114329

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid (CID 78051179) is 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(C=CC6=Nc7ccc(C(=O)O)cc7C6(C)C)s5)s4)s3)ccc21.
What is the InChIKey of 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
The InChIKey is JARFGOGOFJXOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O2S3/c1-4-41-30-8-6-5-7-26(30)27-21-23(10-14-31(27)41)32-16-17-35(45-32)36-19-18-34(46-36)33-15-11-25(44-33)12-20-37-39(2,3)28-22-24(38(42)43)9-13-29(28)40-37/h5-22H,4H2,1-3H3,(H,42,43).
What are the key properties of 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 654.88 g/mol, XLogP of 11.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 78051179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).