(E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol

C30H33FN2O3 — CID 20678462

IUPAC(E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol
SMILESCC(C)c1nc2c(ccn2Cc2ccccc2)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CCO
InChIInChI=1S/C30H33FN2O3/c1-20(2)29-26(13-12-24(35)18-25(36)15-17-34)28(22-8-10-23(31)11-9-22)27-14-16-33(30(27)32-29)19-21-6-4-3-5-7-21/h3-14,16,20,24-25,34-36H,15,17-19H2,1-2H3/b13-12+
InChIKeySGHIJNJVIZTICO-OUKQBFOZSA-N
MW488.60 g/mol
LogP5.52
Rot. Bonds10

About (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol

(E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol (PubChem CID 20678462) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol.

Molecular Properties

Compound Name(E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol
PubChem CID20678462
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name(E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol
SMILESCC(C)c1nc2c(ccn2Cc2ccccc2)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CCO
InChIInChI=1S/C30H33FN2O3/c1-20(2)29-26(13-12-24(35)18-25(36)15-17-34)28(22-8-10-23(31)11-9-22)27-14-16-33(30(27)32-29)19-21-6-4-3-5-7-21/h3-14,16,20,24-25,34-36H,15,17-19H2,1-2H3/b13-12+
InChIKeySGHIJNJVIZTICO-OUKQBFOZSA-N
XLogP5.52
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol with MolForge

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Related Compounds

5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 59965401
7-[4-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-ene-1,3,5-triol
CID 67807101
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23684885
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
CID 23206154
(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
CID 90827311
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 10391449
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 45038876
(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
CID 143655711
sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980

Frequently Asked Questions

What is the IUPAC name of (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol?
The IUPAC name of (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol (CID 20678462) is (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol.
What is the SMILES notation for (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol?
The canonical SMILES for (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol is CC(C)c1nc2c(ccn2Cc2ccccc2)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CCO.
What is the InChIKey of (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol?
The InChIKey is SGHIJNJVIZTICO-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-20(2)29-26(13-12-24(35)18-25(36)15-17-34)28(22-8-10-23(31)11-9-22)27-14-16-33(30(27)32-29)19-21-6-4-3-5-7-21/h3-14,16,20,24-25,34-36H,15,17-19H2,1-2H3/b13-12+.
What are the key properties of (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol?
(E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol has a molecular weight of 488.60 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[1-benzyl-4-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]hept-6-ene-1,3,5-triol is sourced from PubChem (CID 20678462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).