2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid

C21H18N2O4S — CID 56591766

IUPAC2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid
SMILESO=C(O)Cn1c2c(c3cc(C(=O)O)ccc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C21H18N2O4S/c24-18(25)12-23-17-7-6-14(21(26)27)10-16(17)15-8-9-22(20(28)19(15)23)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,24,25)(H,26,27)
InChIKeySPDAXODNFKUFLT-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.16
Rot. Bonds5

About 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid

2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid (PubChem CID 56591766) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid
PubChem CID56591766
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid
SMILESO=C(O)Cn1c2c(c3cc(C(=O)O)ccc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C21H18N2O4S/c24-18(25)12-23-17-7-6-14(21(26)27)10-16(17)15-8-9-22(20(28)19(15)23)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,24,25)(H,26,27)
InChIKeySPDAXODNFKUFLT-UHFFFAOYSA-N
XLogP3.16
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?
The IUPAC name of 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid (CID 56591766) is 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid.
What is the SMILES notation for 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?
The canonical SMILES for 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid is O=C(O)Cn1c2c(c3cc(C(=O)O)ccc31)CCN(Cc1ccccc1)C2=S.
What is the InChIKey of 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?
The InChIKey is SPDAXODNFKUFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-18(25)12-23-17-7-6-14(21(26)27)10-16(17)15-8-9-22(20(28)19(15)23)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,24,25)(H,26,27).
What are the key properties of 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?
2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(carboxymethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid is sourced from PubChem (CID 56591766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).