1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole

C20H14N2O2 — CID 5296051

IUPAC1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole
SMILESC(=C\c1nccc2c1[nH]c1ccccc12)\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N2O2/c1-2-4-16-14(3-1)15-9-10-21-17(20(15)22-16)7-5-13-6-8-18-19(11-13)24-12-23-18/h1-11,22H,12H2/b7-5-
InChIKeyDIXVUMFALGTULE-ALCCZGGFSA-N
MW314.34 g/mol
LogP4.62
Rot. Bonds2

About 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole

1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole (PubChem CID 5296051) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole
PubChem CID5296051
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole
SMILESC(=C\c1nccc2c1[nH]c1ccccc12)\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N2O2/c1-2-4-16-14(3-1)15-9-10-21-17(20(15)22-16)7-5-13-6-8-18-19(11-13)24-12-23-18/h1-11,22H,12H2/b7-5-
InChIKeyDIXVUMFALGTULE-ALCCZGGFSA-N
XLogP4.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole (CID 5296051) is 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole is C(=C\c1nccc2c1[nH]c1ccccc12)\c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole?
The InChIKey is DIXVUMFALGTULE-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H14N2O2/c1-2-4-16-14(3-1)15-9-10-21-17(20(15)22-16)7-5-13-6-8-18-19(11-13)24-12-23-18/h1-11,22H,12H2/b7-5-.
What are the key properties of 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole?
1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole has a molecular weight of 314.34 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 5296051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).