[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C27H23N3O8 — CID 170990325

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C27H23N3O8/c31-11-19-23(33)24(34)25(35)27(37-19)38-26(36)18-9-14-12-5-2-4-8-17(12)29-20(14)21(30-18)22(32)15-10-28-16-7-3-1-6-13(15)16/h1-10,19,23-25,27-29,31,33-35H,11H2/t19-,23-,24+,25-,27+/m1/s1
InChIKeyBXPFANMWDXBDBC-USLKBVJRSA-N
MW517.49 g/mol
LogP1.39
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 170990325) has the molecular formula C27H23N3O8 and a molecular weight of 517.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID170990325
Molecular FormulaC27H23N3O8
Molecular Weight517.49 g/mol
Exact Mass517.15
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C27H23N3O8/c31-11-19-23(33)24(34)25(35)27(37-19)38-26(36)18-9-14-12-5-2-4-8-17(12)29-20(14)21(30-18)22(32)15-10-28-16-7-3-1-6-13(15)16/h1-10,19,23-25,27-29,31,33-35H,11H2/t19-,23-,24+,25-,27+/m1/s1
InChIKeyBXPFANMWDXBDBC-USLKBVJRSA-N
XLogP1.39
TPSA177.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 170990325) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate is O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BXPFANMWDXBDBC-USLKBVJRSA-N. The full InChI is InChI=1S/C27H23N3O8/c31-11-19-23(33)24(34)25(35)27(37-19)38-26(36)18-9-14-12-5-2-4-8-17(12)29-20(14)21(30-18)22(32)15-10-28-16-7-3-1-6-13(15)16/h1-10,19,23-25,27-29,31,33-35H,11H2/t19-,23-,24+,25-,27+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 517.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 170990325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).