methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate

C19H19ClN2O3 — CID 86732575

IUPACmethyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-9-10(2)21-18-14(9)16(12-5-7-13(20)8-6-12)15(11(3)22-18)17(23)19(24)25-4/h5-8,17,23H,1-4H3,(H,21,22)/t17-/m0/s1
InChIKeyGUPIPFWVSXUXNN-KRWDZBQOSA-N
MW358.83 g/mol
LogP4.01
Rot. Bonds3

About methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate

methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate (PubChem CID 86732575) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate
PubChem CID86732575
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Namemethyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-9-10(2)21-18-14(9)16(12-5-7-13(20)8-6-12)15(11(3)22-18)17(23)19(24)25-4/h5-8,17,23H,1-4H3,(H,21,22)/t17-/m0/s1
InChIKeyGUPIPFWVSXUXNN-KRWDZBQOSA-N
XLogP4.01
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate (CID 86732575) is methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?
The InChIKey is GUPIPFWVSXUXNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-9-10(2)21-18-14(9)16(12-5-7-13(20)8-6-12)15(11(3)22-18)17(23)19(24)25-4/h5-8,17,23H,1-4H3,(H,21,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?
methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate has a molecular weight of 358.83 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate is sourced from PubChem (CID 86732575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).