(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C18H18N4O3S — CID 97438372

IUPAC(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCn1cc(SCC(=O)N2CCc3[nH]cnc3[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-21-8-14(11-4-2-3-5-13(11)21)26-9-15(23)22-7-6-12-16(20-10-19-12)17(22)18(24)25/h2-5,8,10,17H,6-7,9H2,1H3,(H,19,20)(H,24,25)/t17-/m1/s1
InChIKeySAJLIZAVCUCRDF-QGZVFWFLSA-N
MW370.43 g/mol
LogP2.20
Rot. Bonds4

About (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 97438372) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID97438372
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCn1cc(SCC(=O)N2CCc3[nH]cnc3[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-21-8-14(11-4-2-3-5-13(11)21)26-9-15(23)22-7-6-12-16(20-10-19-12)17(22)18(24)25/h2-5,8,10,17H,6-7,9H2,1H3,(H,19,20)(H,24,25)/t17-/m1/s1
InChIKeySAJLIZAVCUCRDF-QGZVFWFLSA-N
XLogP2.20
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97453913
(4S)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 97193889
(4R)-5-[3-[(2-fluorobenzoyl)amino]propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 95893975
5-(5-ethylsulfanylthiophene-2-carbonyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 72908044
5-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 70777409
N-[2-[(2S)-1-[2-(1-methylindol-3-yl)sulfanylacetyl]piperidin-2-yl]ethyl]acetamide
CID 97125151
5-[(2-phenylphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 70764292
(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96574272
[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1-methylindazol-3-yl)methanone
CID 169166472
(4R)-5-(5-propylthiophene-3-carbonyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 95873195
(4S)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 95897904
1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 91791718

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 97438372) is (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is Cn1cc(SCC(=O)N2CCc3[nH]cnc3[C@@H]2C(=O)O)c2ccccc21.
What is the InChIKey of (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is SAJLIZAVCUCRDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-21-8-14(11-4-2-3-5-13(11)21)26-9-15(23)22-7-6-12-16(20-10-19-12)17(22)18(24)25/h2-5,8,10,17H,6-7,9H2,1H3,(H,19,20)(H,24,25)/t17-/m1/s1.
What are the key properties of (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 97438372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).