[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate

C27H27F2NO9 — CID 121396406

IUPAC[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(=O)c2c[nH]c3cc(F)c(-c4ccc([C@@H]5CCCCO5)cc4)c(F)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H27F2NO9/c1-36-26(35)24-22(32)21(31)23(33)27(38-24)39-25(34)14-11-30-16-10-15(28)18(20(29)19(14)16)13-7-5-12(6-8-13)17-4-2-3-9-37-17/h5-8,10-11,17,21-24,27,30-33H,2-4,9H2,1H3/t17-,21-,22-,23+,24-,27-/m0/s1
InChIKeyVWXOJKMQYNXVNI-WMUMHVETSA-N
MW547.51 g/mol
LogP2.49
Rot. Bonds5

About [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate

[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate (PubChem CID 121396406) has the molecular formula C27H27F2NO9 and a molecular weight of 547.51 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate
PubChem CID121396406
Molecular FormulaC27H27F2NO9
Molecular Weight547.51 g/mol
Exact Mass547.17
IUPAC Name[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(=O)c2c[nH]c3cc(F)c(-c4ccc([C@@H]5CCCCO5)cc4)c(F)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H27F2NO9/c1-36-26(35)24-22(32)21(31)23(33)27(38-24)39-25(34)14-11-30-16-10-15(28)18(20(29)19(14)16)13-7-5-12(6-8-13)17-4-2-3-9-37-17/h5-8,10-11,17,21-24,27,30-33H,2-4,9H2,1H3/t17-,21-,22-,23+,24-,27-/m0/s1
InChIKeyVWXOJKMQYNXVNI-WMUMHVETSA-N
XLogP2.49
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate (CID 121396406) is [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate is COC(=O)[C@H]1O[C@@H](OC(=O)c2c[nH]c3cc(F)c(-c4ccc([C@@H]5CCCCO5)cc4)c(F)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate?
The InChIKey is VWXOJKMQYNXVNI-WMUMHVETSA-N. The full InChI is InChI=1S/C27H27F2NO9/c1-36-26(35)24-22(32)21(31)23(33)27(38-24)39-25(34)14-11-30-16-10-15(28)18(20(29)19(14)16)13-7-5-12(6-8-13)17-4-2-3-9-37-17/h5-8,10-11,17,21-24,27,30-33H,2-4,9H2,1H3/t17-,21-,22-,23+,24-,27-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate?
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate has a molecular weight of 547.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl] 4,6-difluoro-5-[4-[(2S)-oxan-2-yl]phenyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 121396406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).