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

C18H18N4O3S — CID 97453913

IUPAC(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCn1cc(SCC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-21-8-16(11-4-2-3-5-14(11)21)26-9-17(23)22-7-13-12(19-10-20-13)6-15(22)18(24)25/h2-5,8,10,15H,6-7,9H2,1H3,(H,19,20)(H,24,25)/t15-/m1/s1
InChIKeySZODBGMRTFWDTJ-OAHLLOKOSA-N
MW370.43 g/mol
LogP2.03
Rot. Bonds4

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

(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 97453913) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID97453913
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCn1cc(SCC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C18H18N4O3S/c1-21-8-16(11-4-2-3-5-14(11)21)26-9-17(23)22-7-13-12(19-10-20-13)6-15(22)18(24)25/h2-5,8,10,15H,6-7,9H2,1H3,(H,19,20)(H,24,25)/t15-/m1/s1
InChIKeySZODBGMRTFWDTJ-OAHLLOKOSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 97453913) is (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is Cn1cc(SCC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)O)c2ccccc21.
What is the InChIKey of (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is SZODBGMRTFWDTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-21-8-16(11-4-2-3-5-14(11)21)26-9-17(23)22-7-13-12(19-10-20-13)6-15(22)18(24)25/h2-5,8,10,15H,6-7,9H2,1H3,(H,19,20)(H,24,25)/t15-/m1/s1.
What are the key properties of (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 97453913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).