2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C21H21N3O3S — CID 141226558

IUPAC2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCc1ccc(SNC(=O)N2CCc3c(c4ccccc4n3CC(=O)O)C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-6-8-15(9-7-14)28-22-21(27)23-11-10-19-17(12-23)16-4-2-3-5-18(16)24(19)13-20(25)26/h2-9H,10-13H2,1H3,(H,22,27)(H,25,26)
InChIKeyFMUJJOXRGPQWTP-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 141226558) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID141226558
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCc1ccc(SNC(=O)N2CCc3c(c4ccccc4n3CC(=O)O)C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-6-8-15(9-7-14)28-22-21(27)23-11-10-19-17(12-23)16-4-2-3-5-18(16)24(19)13-20(25)26/h2-9H,10-13H2,1H3,(H,22,27)(H,25,26)
InChIKeyFMUJJOXRGPQWTP-UHFFFAOYSA-N
XLogP3.81
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226557
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
2-[2-[(4-fluorophenyl)carbamothioyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 87478632
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11604405
2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688956
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 153293620
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 141226558) is 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is Cc1ccc(SNC(=O)N2CCc3c(c4ccccc4n3CC(=O)O)C2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is FMUJJOXRGPQWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-6-8-15(9-7-14)28-22-21(27)23-11-10-19-17(12-23)16-4-2-3-5-18(16)24(19)13-20(25)26/h2-9H,10-13H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 141226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).