tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate

C30H26Cl2F2N2O5S — CID 145206425

IUPACtert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate
SMILESC=CCC(F)(F)c1cc(C)c2cc(C(=O)c3c(Cl)ccc(C(=O)OC(C)(C)C)c3Cl)n(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H26Cl2F2N2O5S/c1-6-14-30(33,34)23-15-17(2)20-16-22(36(27(20)35-23)42(39,40)18-10-8-7-9-11-18)26(37)24-21(31)13-12-19(25(24)32)28(38)41-29(3,4)5/h6-13,15-16H,1,14H2,2-5H3
InChIKeyLNZKQXUUVYFFAB-UHFFFAOYSA-N
MW635.52 g/mol
LogP7.74
Rot. Bonds8

About tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate

tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate (PubChem CID 145206425) has the molecular formula C30H26Cl2F2N2O5S and a molecular weight of 635.52 g/mol. Its IUPAC name is tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate
PubChem CID145206425
Molecular FormulaC30H26Cl2F2N2O5S
Molecular Weight635.52 g/mol
Exact Mass634.09
IUPAC Nametert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate
SMILESC=CCC(F)(F)c1cc(C)c2cc(C(=O)c3c(Cl)ccc(C(=O)OC(C)(C)C)c3Cl)n(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H26Cl2F2N2O5S/c1-6-14-30(33,34)23-15-17(2)20-16-22(36(27(20)35-23)42(39,40)18-10-8-7-9-11-18)26(37)24-21(31)13-12-19(25(24)32)28(38)41-29(3,4)5/h6-13,15-16H,1,14H2,2-5H3
InChIKeyLNZKQXUUVYFFAB-UHFFFAOYSA-N
XLogP7.74
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.52
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate
CID 124122925
Tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
CID 124123224
Methyl 2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 124123286
Tert-butyl 2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate
CID 124123301
Methyl 2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate
CID 124123371
Methyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoate
CID 124123637
3-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2,4-dichlorobenzoic acid
CID 124123698
2,4-Dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoic acid
CID 124123707
tert-butyl 2,4-dichloro-3-[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]benzoate
CID 124123823
Tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate
CID 124123944
[2,6-Dichloro-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 124129237
Tert-butyl 5-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-4,6-dichloropyridine-3-carboxylate
CID 124129641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate?
The IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate (CID 145206425) is tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate.
What is the SMILES notation for tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate?
The canonical SMILES for tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate is C=CCC(F)(F)c1cc(C)c2cc(C(=O)c3c(Cl)ccc(C(=O)OC(C)(C)C)c3Cl)n(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate?
The InChIKey is LNZKQXUUVYFFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2F2N2O5S/c1-6-14-30(33,34)23-15-17(2)20-16-22(36(27(20)35-23)42(39,40)18-10-8-7-9-11-18)26(37)24-21(31)13-12-19(25(24)32)28(38)41-29(3,4)5/h6-13,15-16H,1,14H2,2-5H3.
What are the key properties of tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate?
tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate has a molecular weight of 635.52 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(benzenesulfonyl)-6-(1,1-difluorobut-3-enyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate is sourced from PubChem (CID 145206425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).