3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid

C12H11N3O2S — CID 12934707

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1SC1=NCCN1
InChIInChI=1S/C12H11N3O2S/c16-11(17)9-10(18-12-13-5-6-14-12)7-3-1-2-4-8(7)15-9/h1-4,15H,5-6H2,(H,13,14)(H,16,17)
InChIKeyWKIXPZVIUBXRKS-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.92
Rot. Bonds2

About 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid (PubChem CID 12934707) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid
PubChem CID12934707
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1SC1=NCCN1
InChIInChI=1S/C12H11N3O2S/c16-11(17)9-10(18-12-13-5-6-14-12)7-3-1-2-4-8(7)15-9/h1-4,15H,5-6H2,(H,13,14)(H,16,17)
InChIKeyWKIXPZVIUBXRKS-UHFFFAOYSA-N
XLogP1.92
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-4-hydroxychromen-2-one
CID 177410002
N-phenyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67754049
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
9H-carbazole;carbonic acid
CID 67577328
2-(4,5-dihydro-1H-imidazol-2-yl)naphthalene-1-carboxylic acid
CID 70504113
2-[[2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 51062702
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 69007562
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid (CID 12934707) is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1SC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid?
The InChIKey is WKIXPZVIUBXRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-11(17)9-10(18-12-13-5-6-14-12)7-3-1-2-4-8(7)15-9/h1-4,15H,5-6H2,(H,13,14)(H,16,17).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid?
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid has a molecular weight of 261.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 12934707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).