methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C18H18N2O4S — CID 172766813

IUPACmethyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc12
InChIInChI=1S/C18H18N2O4S/c1-11(2)25(22,23)14-6-4-12(5-7-14)13-8-15-16(18(21)24-3)10-20-17(15)19-9-13/h4-11H,1-3H3,(H,19,20)
InChIKeyMKOVKIMHTGJFNX-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.20
Rot. Bonds4

About methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 172766813) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID172766813
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc12
InChIInChI=1S/C18H18N2O4S/c1-11(2)25(22,23)14-6-4-12(5-7-14)13-8-15-16(18(21)24-3)10-20-17(15)19-9-13/h4-11H,1-3H3,(H,19,20)
InChIKeyMKOVKIMHTGJFNX-UHFFFAOYSA-N
XLogP3.20
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529801
ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599503
Ethyl 4-{3-[(ethenylsulfonyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629994
ethyl 4-(3-(2-(methylsulfonamidomethyl)acrylamido)phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630035
2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl]ethyl 1H-indole-3-carboxylate
CID 145989695
methyl 3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate
CID 166634405
ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599593
Ethyl 4-m-tolyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629865
4-Benzo[b]thien-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 89629932
ethyl 4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630002
ethyl 4-[3-[[(E)-prop-1-enyl]sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630134
methyl 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoate
CID 45268287

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 172766813) is methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc12.
What is the InChIKey of methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is MKOVKIMHTGJFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11(2)25(22,23)14-6-4-12(5-7-14)13-8-15-16(18(21)24-3)10-20-17(15)19-9-13/h4-11H,1-3H3,(H,19,20).
What are the key properties of methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 172766813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).