4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole

C21H25N3O — CID 71007903

IUPAC4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1c(C)noc1C
InChIInChI=1S/C21H25N3O/c1-13-6-7-19-17(10-13)18-12-23(5)9-8-20(18)24(19)11-14(2)21-15(3)22-25-16(21)4/h6-7,10-11H,8-9,12H2,1-5H3/b14-11+
InChIKeyZFDVBKRGRGOQFA-SDNWHVSQSA-N
MW335.45 g/mol
LogP4.56
Rot. Bonds2

About 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole

4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 71007903) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID71007903
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1c(C)noc1C
InChIInChI=1S/C21H25N3O/c1-13-6-7-19-17(10-13)18-12-23(5)9-8-20(18)24(19)11-14(2)21-15(3)22-25-16(21)4/h6-7,10-11H,8-9,12H2,1-5H3/b14-11+
InChIKeyZFDVBKRGRGOQFA-SDNWHVSQSA-N
XLogP4.56
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole (CID 71007903) is 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole is C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1c(C)noc1C.
What is the InChIKey of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZFDVBKRGRGOQFA-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H25N3O/c1-13-6-7-19-17(10-13)18-12-23(5)9-8-20(18)24(19)11-14(2)21-15(3)22-25-16(21)4/h6-7,10-11H,8-9,12H2,1-5H3/b14-11+.
What are the key properties of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole?
4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 335.45 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 71007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).