9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol

C18H14N2O4 — CID 5328670

IUPAC9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol
SMILESOc1cc2c3cc(O)c(O)cc3n(Cc3cccnc3)c2cc1O
InChIInChI=1S/C18H14N2O4/c21-15-4-11-12-5-16(22)18(24)7-14(12)20(13(11)6-17(15)23)9-10-2-1-3-19-8-10/h1-8,21-24H,9H2
InChIKeyPLQMWNIIDRRFJW-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.06
Rot. Bonds2

About 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol

9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol (PubChem CID 5328670) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol.

Molecular Properties

Compound Name9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol
PubChem CID5328670
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol
SMILESOc1cc2c3cc(O)c(O)cc3n(Cc3cccnc3)c2cc1O
InChIInChI=1S/C18H14N2O4/c21-15-4-11-12-5-16(22)18(24)7-14(12)20(13(11)6-17(15)23)9-10-2-1-3-19-8-10/h1-8,21-24H,9H2
InChIKeyPLQMWNIIDRRFJW-UHFFFAOYSA-N
XLogP3.06
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol?
The IUPAC name of 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol (CID 5328670) is 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol.
What is the SMILES notation for 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol?
The canonical SMILES for 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol is Oc1cc2c3cc(O)c(O)cc3n(Cc3cccnc3)c2cc1O.
What is the InChIKey of 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol?
The InChIKey is PLQMWNIIDRRFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-15-4-11-12-5-16(22)18(24)7-14(12)20(13(11)6-17(15)23)9-10-2-1-3-19-8-10/h1-8,21-24H,9H2.
What are the key properties of 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol?
9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol has a molecular weight of 322.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridin-3-ylmethyl)carbazole-2,3,6,7-tetrol is sourced from PubChem (CID 5328670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).