tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate

C35H33FN4O6S2 — CID 67002880

IUPACtert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(-c1cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C35H33FN4O6S2/c1-20-7-10-22(11-8-20)48(43,44)40-28(25-19-39(33(41)46-34(2,3)4)27-12-9-21(45-5)15-23(25)27)16-24-30(26(36)17-37-31(24)40)29-18-38-32(47-29)35(42)13-6-14-35/h7-12,15-19,42H,6,13-14H2,1-5H3
InChIKeyVSPFXVBMURGVPZ-UHFFFAOYSA-N
MW688.80 g/mol
LogP7.63
Rot. Bonds6

About tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate

tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate (PubChem CID 67002880) has the molecular formula C35H33FN4O6S2 and a molecular weight of 688.80 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate
PubChem CID67002880
Molecular FormulaC35H33FN4O6S2
Molecular Weight688.80 g/mol
Exact Mass688.18
IUPAC Nametert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(-c1cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C35H33FN4O6S2/c1-20-7-10-22(11-8-20)48(43,44)40-28(25-19-39(33(41)46-34(2,3)4)27-12-9-21(45-5)15-23(25)27)16-24-30(26(36)17-37-31(24)40)29-18-38-32(47-29)35(42)13-6-14-35/h7-12,15-19,42H,6,13-14H2,1-5H3
InChIKeyVSPFXVBMURGVPZ-UHFFFAOYSA-N
XLogP7.63
TPSA125.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate (CID 67002880) is tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate is COc1ccc2c(c1)c(-c1cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n1S(=O)(=O)c1ccc(C)cc1)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate?
The InChIKey is VSPFXVBMURGVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O6S2/c1-20-7-10-22(11-8-20)48(43,44)40-28(25-19-39(33(41)46-34(2,3)4)27-12-9-21(45-5)15-23(25)27)16-24-30(26(36)17-37-31(24)40)29-18-38-32(47-29)35(42)13-6-14-35/h7-12,15-19,42H,6,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate?
tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate has a molecular weight of 688.80 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 67002880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).