(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C22H22N2O3 — CID 43060957

IUPAC(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)C1Oc2ccccc2OC1C)CC3
InChIInChI=1S/C22H22N2O3/c1-13-7-8-17-15(11-13)16-12-24(10-9-18(16)23-17)22(25)21-14(2)26-19-5-3-4-6-20(19)27-21/h3-8,11,14,21,23H,9-10,12H2,1-2H3
InChIKeyOVPZKIKDBRKFNX-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.59
Rot. Bonds1

About (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 43060957) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID43060957
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)C1Oc2ccccc2OC1C)CC3
InChIInChI=1S/C22H22N2O3/c1-13-7-8-17-15(11-13)16-12-24(10-9-18(16)23-17)22(25)21-14(2)26-19-5-3-4-6-20(19)27-21/h3-8,11,14,21,23H,9-10,12H2,1-2H3
InChIKeyOVPZKIKDBRKFNX-UHFFFAOYSA-N
XLogP3.59
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43060963
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(5-bromofuran-2-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849945
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
2,3-dihydro-1,4-dioxin-5-yl-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32850276
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
8-methyl-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 68763051
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122674
7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 32852711
1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 30858260
2-cyclopropyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 66612137
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 43060957) is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1ccc2[nH]c3c(c2c1)CN(C(=O)C1Oc2ccccc2OC1C)CC3.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is OVPZKIKDBRKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-7-8-17-15(11-13)16-12-24(10-9-18(16)23-17)22(25)21-14(2)26-19-5-3-4-6-20(19)27-21/h3-8,11,14,21,23H,9-10,12H2,1-2H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 362.43 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 43060957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).