tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

C23H28ClN3O4S — CID 141423564

IUPACtert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cccnc3n2S(=O)(=O)C2(C)C=CC(Cl)=CC2)C1
InChIInChI=1S/C23H28ClN3O4S/c1-22(2,3)31-21(28)26-13-9-17(15-26)19-14-16-6-5-12-25-20(16)27(19)32(29,30)23(4)10-7-18(24)8-11-23/h5-8,10,12,14,17H,9,11,13,15H2,1-4H3
InChIKeyIOFDJJOREBZDQX-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 141423564) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID141423564
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Nametert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cccnc3n2S(=O)(=O)C2(C)C=CC(Cl)=CC2)C1
InChIInChI=1S/C23H28ClN3O4S/c1-22(2,3)31-21(28)26-13-9-17(15-26)19-14-16-6-5-12-25-20(16)27(19)32(29,30)23(4)10-7-18(24)8-11-23/h5-8,10,12,14,17H,9,11,13,15H2,1-4H3
InChIKeyIOFDJJOREBZDQX-UHFFFAOYSA-N
XLogP4.78
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
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CID 46839930
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
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tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877481
tert-butyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 71630129
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
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tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
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CID 135135114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 141423564) is tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3cccnc3n2S(=O)(=O)C2(C)C=CC(Cl)=CC2)C1.
What is the InChIKey of tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IOFDJJOREBZDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-22(2,3)31-21(28)26-13-9-17(15-26)19-14-16-6-5-12-25-20(16)27(19)32(29,30)23(4)10-7-18(24)8-11-23/h5-8,10,12,14,17H,9,11,13,15H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 478.01 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).