2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

C21H20N2O3S — CID 56838291

IUPAC2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESCOc1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIInChI=1S/C21H20N2O3S/c1-26-15-7-8-18-17(11-15)16-9-10-22(12-14-5-3-2-4-6-14)21(27)20(16)23(18)13-19(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyAQRNXCAVWZCQSU-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.47
Rot. Bonds5

About 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid

2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (PubChem CID 56838291) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
PubChem CID56838291
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
SMILESCOc1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIInChI=1S/C21H20N2O3S/c1-26-15-7-8-18-17(11-15)16-9-10-22(12-14-5-3-2-4-6-14)21(27)20(16)23(18)13-19(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyAQRNXCAVWZCQSU-UHFFFAOYSA-N
XLogP3.47
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid (CID 56838291) is 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is COc1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1.
What is the InChIKey of 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
The InChIKey is AQRNXCAVWZCQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-26-15-7-8-18-17(11-15)16-9-10-22(12-14-5-3-2-4-6-14)21(27)20(16)23(18)13-19(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid?
2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid has a molecular weight of 380.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-6-methoxy-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid is sourced from PubChem (CID 56838291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).