2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid

C13H12Cl2N2O2 — CID 68506684

IUPAC2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CNCC2
InChIInChI=1S/C13H12Cl2N2O2/c14-9-3-7-8-5-16-2-1-11(8)17(6-13(18)19)12(7)4-10(9)15/h3-4,16H,1-2,5-6H2,(H,18,19)
InChIKeySMZXXNPZNHBOBR-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.68
Rot. Bonds2

About 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid

2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 68506684) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID68506684
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CNCC2
InChIInChI=1S/C13H12Cl2N2O2/c14-9-3-7-8-5-16-2-1-11(8)17(6-13(18)19)12(7)4-10(9)15/h3-4,16H,1-2,5-6H2,(H,18,19)
InChIKeySMZXXNPZNHBOBR-UHFFFAOYSA-N
XLogP2.68
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid (CID 68506684) is 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid is O=C(O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CNCC2.
What is the InChIKey of 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is SMZXXNPZNHBOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c14-9-3-7-8-5-16-2-1-11(8)17(6-13(18)19)12(7)4-10(9)15/h3-4,16H,1-2,5-6H2,(H,18,19).
What are the key properties of 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid?
2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 299.16 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dichloro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 68506684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).