(E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one

C23H24N2O3 — CID 6017095

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O3/c1-15-3-6-19-17(11-15)18-13-24(2)10-9-20(18)25(19)23(26)8-5-16-4-7-21-22(12-16)28-14-27-21/h3-8,11-12,18,20H,9-10,13-14H2,1-2H3/b8-5+
InChIKeyVUIXTBRWDAFYBJ-VMPITWQZSA-N
MW376.46 g/mol
LogP3.57
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one (PubChem CID 6017095) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one
PubChem CID6017095
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O3/c1-15-3-6-19-17(11-15)18-13-24(2)10-9-20(18)25(19)23(26)8-5-16-4-7-21-22(12-16)28-14-27-21/h3-8,11-12,18,20H,9-10,13-14H2,1-2H3/b8-5+
InChIKeyVUIXTBRWDAFYBJ-VMPITWQZSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one (CID 6017095) is (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one?
The InChIKey is VUIXTBRWDAFYBJ-VMPITWQZSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-15-3-6-19-17(11-15)18-13-24(2)10-9-20(18)25(19)23(26)8-5-16-4-7-21-22(12-16)28-14-27-21/h3-8,11-12,18,20H,9-10,13-14H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 6017095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).