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

C28H29FN2O8 — CID 158439984

IUPAC(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)c1c(CCC(=O)OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H29FN2O8/c1-13(2)22-18(7-8-21(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-9-14-11-30-12-15(14)10-20(19)31(22)17-5-3-16(29)4-6-17/h3-6,9-10,12-13,23-26,28,33-35H,7-8,11H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28?/m1/s1
InChIKeyRYMCSNGROBSSTA-VBGSWAKPSA-N
MW540.54 g/mol
LogP2.19
Rot. Bonds7

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

(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158439984) has the molecular formula C28H29FN2O8 and a molecular weight of 540.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID158439984
Molecular FormulaC28H29FN2O8
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)c1c(CCC(=O)OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C28H29FN2O8/c1-13(2)22-18(7-8-21(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-9-14-11-30-12-15(14)10-20(19)31(22)17-5-3-16(29)4-6-17/h3-6,9-10,12-13,23-26,28,33-35H,7-8,11H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28?/m1/s1
InChIKeyRYMCSNGROBSSTA-VBGSWAKPSA-N
XLogP2.19
TPSA150.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158439984) is (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)c1c(CCC(=O)OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RYMCSNGROBSSTA-VBGSWAKPSA-N. The full InChI is InChI=1S/C28H29FN2O8/c1-13(2)22-18(7-8-21(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-9-14-11-30-12-15(14)10-20(19)31(22)17-5-3-16(29)4-6-17/h3-6,9-10,12-13,23-26,28,33-35H,7-8,11H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28?/m1/s1.
What are the key properties of (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 540.54 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158439984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).