(2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H25F2NO9 — CID 121396405

IUPAC(2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIInChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
InChIKeyGZCJKJJWOUAGMR-WBTGXFMPSA-N
MW533.48 g/mol
LogP2.40
Rot. Bonds5

About (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121396405) has the molecular formula C26H25F2NO9 and a molecular weight of 533.48 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID121396405
Molecular FormulaC26H25F2NO9
Molecular Weight533.48 g/mol
Exact Mass533.15
IUPAC Name(2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIInChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
InChIKeyGZCJKJJWOUAGMR-WBTGXFMPSA-N
XLogP2.40
TPSA158.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121396405) is (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GZCJKJJWOUAGMR-WBTGXFMPSA-N. The full InChI is InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 533.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121396405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).