5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid

C17H15FN2O3S — CID 72932073

IUPAC5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1[nH]c2c(F)cccc2c1CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C17H15FN2O3S/c1-9-12(11-3-2-4-13(18)16(11)20-9)7-15(21)19-8-10-5-6-14(24-10)17(22)23/h2-6,20H,7-8H2,1H3,(H,19,21)(H,22,23)
InChIKeyZTCUQAKKFCGXCR-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.23
Rot. Bonds5

About 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 72932073) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID72932073
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1[nH]c2c(F)cccc2c1CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C17H15FN2O3S/c1-9-12(11-3-2-4-13(18)16(11)20-9)7-15(21)19-8-10-5-6-14(24-10)17(22)23/h2-6,20H,7-8H2,1H3,(H,19,21)(H,22,23)
InChIKeyZTCUQAKKFCGXCR-UHFFFAOYSA-N
XLogP3.23
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexen-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 70737035
2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 50981953
2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide
CID 70716419
2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
CID 70709474
2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 47043670
2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 70765117
(7-fluoro-2-methyl-1H-indol-3-yl)methanamine
CID 65335308
7-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 65335195
7-fluoro-N-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-3-carboxamide
CID 110851268
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
N-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110851704
2-(2-chloro-6-fluorophenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]acetamide
CID 72717694

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 72932073) is 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid is Cc1[nH]c2c(F)cccc2c1CC(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ZTCUQAKKFCGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-9-12(11-3-2-4-13(18)16(11)20-9)7-15(21)19-8-10-5-6-14(24-10)17(22)23/h2-6,20H,7-8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 72932073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).