tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate

C25H30ClN3O5S — CID 87315396

IUPACtert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(N(C)[C@@H](C(=O)OC(C)(C)C)C(C)C)c(Cl)cnc32)cc1
InChIInChI=1S/C25H30ClN3O5S/c1-15(2)21(24(31)34-25(4,5)6)28(7)22-19(26)12-27-23-20(22)17(14-30)13-29(23)35(32,33)18-10-8-16(3)9-11-18/h8-15,21H,1-7H3/t21-/m1/s1
InChIKeyAWGVMEKNWVVDJT-OAQYLSRUSA-N
MW520.05 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate

tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate (PubChem CID 87315396) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate
PubChem CID87315396
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC Nametert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(N(C)[C@@H](C(=O)OC(C)(C)C)C(C)C)c(Cl)cnc32)cc1
InChIInChI=1S/C25H30ClN3O5S/c1-15(2)21(24(31)34-25(4,5)6)28(7)22-19(26)12-27-23-20(22)17(14-30)13-29(23)35(32,33)18-10-8-16(3)9-11-18/h8-15,21H,1-7H3/t21-/m1/s1
InChIKeyAWGVMEKNWVVDJT-OAQYLSRUSA-N
XLogP4.85
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminophenyl)-1-(4-methylphenyl)sulfonyl-5-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 142693986
tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
CID 90786565
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123803331
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
4-cyclopropyl-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-3-carbaldehyde
CID 174175576
tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
CID 66337022
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 158402016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate (CID 87315396) is tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate is Cc1ccc(S(=O)(=O)n2cc(C=O)c3c(N(C)[C@@H](C(=O)OC(C)(C)C)C(C)C)c(Cl)cnc32)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate?
The InChIKey is AWGVMEKNWVVDJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30ClN3O5S/c1-15(2)21(24(31)34-25(4,5)6)28(7)22-19(26)12-27-23-20(22)17(14-30)13-29(23)35(32,33)18-10-8-16(3)9-11-18/h8-15,21H,1-7H3/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate?
tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate has a molecular weight of 520.05 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[5-chloro-3-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 87315396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).