6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid

C22H22FN3O3 — CID 70026598

IUPAC6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)O)CC3)c(F)c1
InChIInChI=1S/C22H22FN3O3/c1-14-6-7-18(17(23)12-14)24-21(27)13-26-19-5-3-2-4-15(19)16-8-10-25(22(28)29)11-9-20(16)26/h2-7,12H,8-11,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyZKROIYGQJAMEIO-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.81
Rot. Bonds3

About 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid

6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid (PubChem CID 70026598) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
PubChem CID70026598
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)O)CC3)c(F)c1
InChIInChI=1S/C22H22FN3O3/c1-14-6-7-18(17(23)12-14)24-21(27)13-26-19-5-3-2-4-15(19)16-8-10-25(22(28)29)11-9-20(16)26/h2-7,12H,8-11,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyZKROIYGQJAMEIO-UHFFFAOYSA-N
XLogP3.81
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396686
N-(2-fluoro-4-methylphenyl)-2-[4-(N-methylanilino)-2-oxoquinazolin-1-yl]acetamide
CID 50834598
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129490
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
CID 22396810
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226558
N-(2-fluoro-4-methylphenyl)-2-[2-oxo-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)quinolin-1-yl]acetamide
CID 51369651
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
N-(2-fluoro-4-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8691168
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 18788163

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid?
The IUPAC name of 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid (CID 70026598) is 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid?
The canonical SMILES for 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid is Cc1ccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)O)CC3)c(F)c1.
What is the InChIKey of 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid?
The InChIKey is ZKROIYGQJAMEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-6-7-18(17(23)12-14)24-21(27)13-26-19-5-3-2-4-15(19)16-8-10-25(22(28)29)11-9-20(16)26/h2-7,12H,8-11,13H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid?
6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid is sourced from PubChem (CID 70026598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).