3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid

C26H28FN3O4S — CID 156711270

IUPAC3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCCCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ccn2)sc1C(=O)O
InChIInChI=1S/C26H28FN3O4S/c1-4-5-12-34-22-15-23(35-25(22)26(31)32)20-14-17(8-9-29-20)28-10-11-30-16(2)13-18-21(33-3)7-6-19(27)24(18)30/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyRRIOFMAWGJEBJA-UHFFFAOYSA-N
MW497.59 g/mol
LogP6.21
Rot. Bonds11

About 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid

3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 156711270) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID156711270
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCCCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ccn2)sc1C(=O)O
InChIInChI=1S/C26H28FN3O4S/c1-4-5-12-34-22-15-23(35-25(22)26(31)32)20-14-17(8-9-29-20)28-10-11-30-16(2)13-18-21(33-3)7-6-19(27)24(18)30/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyRRIOFMAWGJEBJA-UHFFFAOYSA-N
XLogP6.21
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-2-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-1,3-thiazole-5-carboxylic acid
CID 156711345
3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
CID 156711276
methyl 5-[4-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]-3-ethoxythiophene-2-carboxylate
CID 156711338
1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 135333170
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine
CID 171991048
2-[2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 156759866
N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 156760079
2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333191
4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-oxaspiro[3.3]heptan-6-yloxy)benzoic acid
CID 135333504
3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473100
3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one
CID 171991062

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid (CID 156711270) is 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid is CCCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ccc(F)c43)ccn2)sc1C(=O)O.
What is the InChIKey of 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is RRIOFMAWGJEBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-4-5-12-34-22-15-23(35-25(22)26(31)32)20-14-17(8-9-29-20)28-10-11-30-16(2)13-18-21(33-3)7-6-19(27)24(18)30/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?
3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156711270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).