2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

C20H16F2N2O2S — CID 42630080

IUPAC2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C20H16F2N2O2S/c21-13-8-15(22)18-14-6-7-23(10-12-4-2-1-3-5-12)20(27)19(14)24(11-17(25)26)16(18)9-13/h1-5,8-9H,6-7,10-11H2,(H,25,26)
InChIKeyQBQZUKSEKXJYCS-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.74
Rot. Bonds4

About 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (PubChem CID 42630080) has the molecular formula C20H16F2N2O2S and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
PubChem CID42630080
Molecular FormulaC20H16F2N2O2S
Molecular Weight386.42 g/mol
Exact Mass386.09
IUPAC Name2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C20H16F2N2O2S/c21-13-8-15(22)18-14-6-7-23(10-12-4-2-1-3-5-12)20(27)19(14)24(11-17(25)26)16(18)9-13/h1-5,8-9H,6-7,10-11H2,(H,25,26)
InChIKeyQBQZUKSEKXJYCS-UHFFFAOYSA-N
XLogP3.74
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (CID 42630080) is 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S.
What is the InChIKey of 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The InChIKey is QBQZUKSEKXJYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2S/c21-13-8-15(22)18-14-6-7-23(10-12-4-2-1-3-5-12)20(27)19(14)24(11-17(25)26)16(18)9-13/h1-5,8-9H,6-7,10-11H2,(H,25,26).
What are the key properties of 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid has a molecular weight of 386.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5,7-difluoro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 42630080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).