2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C19H18N2O3S — CID 11688956

IUPAC2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccs2)C1
InChIInChI=1S/C19H18N2O3S/c1-12-4-5-15-13(9-12)14-10-20(19(24)17-3-2-8-25-17)7-6-16(14)21(15)11-18(22)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyXUYSGHDFTLWJPA-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.29
Rot. Bonds3

About 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11688956) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11688956
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccs2)C1
InChIInChI=1S/C19H18N2O3S/c1-12-4-5-15-13(9-12)14-10-20(19(24)17-3-2-8-25-17)7-6-16(14)21(15)11-18(22)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyXUYSGHDFTLWJPA-UHFFFAOYSA-N
XLogP3.29
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
CID 113089540
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
CID 143634258
2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226558
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11545863
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
1-(thiophene-2-carbonyl)pyrrolidin-3-one
CID 112536071
ethyl 1-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10163773
[4-(3,5-dimethyl-1H-indol-2-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 84580370

Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11688956) is 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccs2)C1.
What is the InChIKey of 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is XUYSGHDFTLWJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-4-5-15-13(9-12)14-10-20(19(24)17-3-2-8-25-17)7-6-16(14)21(15)11-18(22)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 354.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11688956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).