tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C49H48N6O8S — CID 158581985

IUPACtert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4[nH]3)c2c1.COc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H27N3O5S.C21H21N3O3/c1-17-6-9-19(10-7-17)37(33,34)31-25(23-16-30-24-11-8-18(35-5)14-21(23)24)15-22-20(12-13-29-26(22)31)27(32)36-28(2,3)4;1-21(2,3)27-20(25)13-7-8-22-19-15(13)10-18(24-19)16-11-23-17-6-5-12(26-4)9-14(16)17/h6-16,30H,1-5H3;5-11,23H,1-4H3,(H,22,24)
InChIKeyHTJAYLFVQZISHM-UHFFFAOYSA-N
MW881.02 g/mol
LogP10.37
Rot. Bonds8

About tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 158581985) has the molecular formula C49H48N6O8S and a molecular weight of 881.02 g/mol. Its IUPAC name is tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID158581985
Molecular FormulaC49H48N6O8S
Molecular Weight881.02 g/mol
Exact Mass880.33
IUPAC Nametert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4[nH]3)c2c1.COc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C28H27N3O5S.C21H21N3O3/c1-17-6-9-19(10-7-17)37(33,34)31-25(23-16-30-24-11-8-18(35-5)14-21(23)24)15-22-20(12-13-29-26(22)31)27(32)36-28(2,3)4;1-21(2,3)27-20(25)13-7-8-22-19-15(13)10-18(24-19)16-11-23-17-6-5-12(26-4)9-14(16)17/h6-16,30H,1-5H3;5-11,23H,1-4H3,(H,22,24)
InChIKeyHTJAYLFVQZISHM-UHFFFAOYSA-N
XLogP10.37
TPSA183.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.02
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 20784535
tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 20784605
tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 20784606
4-[2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1,2-oxazole
CID 22477203
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 22477210
2-(5-methoxy-1H-indol-3-yl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 22477249
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine
CID 22477253
2-(5-methoxy-1H-indol-3-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 22477257
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
CID 22477393
4-methoxy-2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 22477458
2-(5-Methoxy-1-methylindol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 22477508
3-[4-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indole-5-carboxylic acid
CID 22477628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 158581985) is tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is COc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4[nH]3)c2c1.COc1ccc2[nH]cc(-c3cc4c(C(=O)OC(C)(C)C)ccnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is HTJAYLFVQZISHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S.C21H21N3O3/c1-17-6-9-19(10-7-17)37(33,34)31-25(23-16-30-24-11-8-18(35-5)14-21(23)24)15-22-20(12-13-29-26(22)31)27(32)36-28(2,3)4;1-21(2,3)27-20(25)13-7-8-22-19-15(13)10-18(24-19)16-11-23-17-6-5-12(26-4)9-14(16)17/h6-16,30H,1-5H3;5-11,23H,1-4H3,(H,22,24).
What are the key properties of tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 881.02 g/mol, XLogP of 10.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate;tert-butyl 2-(5-methoxy-1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 158581985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).