2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C18H15FN2O3S — CID 11631813

IUPAC2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIInChI=1S/C18H15FN2O3S/c19-11-3-4-14-12(8-11)13-9-20(18(24)16-2-1-7-25-16)6-5-15(13)21(14)10-17(22)23/h1-4,7-8H,5-6,9-10H2,(H,22,23)
InChIKeyVXAZUHZNPMCSLD-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.12
Rot. Bonds3

About 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11631813) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11631813
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIInChI=1S/C18H15FN2O3S/c19-11-3-4-14-12(8-11)13-9-20(18(24)16-2-1-7-25-16)6-5-15(13)21(14)10-17(22)23/h1-4,7-8H,5-6,9-10H2,(H,22,23)
InChIKeyVXAZUHZNPMCSLD-UHFFFAOYSA-N
XLogP3.12
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11631813) is 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2.
What is the InChIKey of 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is VXAZUHZNPMCSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c19-11-3-4-14-12(8-11)13-9-20(18(24)16-2-1-7-25-16)6-5-15(13)21(14)10-17(22)23/h1-4,7-8H,5-6,9-10H2,(H,22,23).
What are the key properties of 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 358.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11631813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).