(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H29FN2O8 — CID 157237474

IUPAC(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C32H29FN2O8/c1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40/h3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40)/t26-,27-,28+,29-,32?/m0/s1
InChIKeyISDBSZUARRTMFA-UMCYHJSXSA-N
MW588.59 g/mol
LogP3.54
Rot. Bonds6

About (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 157237474) has the molecular formula C32H29FN2O8 and a molecular weight of 588.59 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID157237474
Molecular FormulaC32H29FN2O8
Molecular Weight588.59 g/mol
Exact Mass588.19
IUPAC Name(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C32H29FN2O8/c1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40/h3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40)/t26-,27-,28+,29-,32?/m0/s1
InChIKeyISDBSZUARRTMFA-UMCYHJSXSA-N
XLogP3.54
TPSA150.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 157237474) is (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ISDBSZUARRTMFA-UMCYHJSXSA-N. The full InChI is InChI=1S/C32H29FN2O8/c1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40/h3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40)/t26-,27-,28+,29-,32?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 588.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 157237474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).