2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

C20H18N2O2S — CID 42641856

IUPAC2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C20H18N2O2S/c23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
InChIKeyABPAJGQYMSRKLV-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.46
Rot. Bonds4

About 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (PubChem CID 42641856) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
PubChem CID42641856
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C20H18N2O2S/c23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
InChIKeyABPAJGQYMSRKLV-UHFFFAOYSA-N
XLogP3.46
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (CID 42641856) is 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S.
What is the InChIKey of 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The InChIKey is ABPAJGQYMSRKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24).
What are the key properties of 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid has a molecular weight of 350.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 42641856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).