(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C21H22N2O3 — CID 113089557

IUPAC(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc(C(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1OC
InChIInChI=1S/C21H22N2O3/c1-13-4-6-15-16-12-23(9-8-17(16)22-18(15)10-13)21(24)14-5-7-19(25-2)20(11-14)26-3/h4-7,10-11,22H,8-9,12H2,1-3H3
InChIKeyMPDOLOZFQVGUTO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.69
Rot. Bonds3

About (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 113089557) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID113089557
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc(C(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1OC
InChIInChI=1S/C21H22N2O3/c1-13-4-6-15-16-12-23(9-8-17(16)22-18(15)10-13)21(24)14-5-7-19(25-2)20(11-14)26-3/h4-7,10-11,22H,8-9,12H2,1-3H3
InChIKeyMPDOLOZFQVGUTO-UHFFFAOYSA-N
XLogP3.69
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.69
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

(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
3-(3,4-dimethoxyphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 113089580
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
CID 113089540
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 113089802
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 113089557) is (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1ccc(C(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is MPDOLOZFQVGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-4-6-15-16-12-23(9-8-17(16)22-18(15)10-13)21(24)14-5-7-19(25-2)20(11-14)26-3/h4-7,10-11,22H,8-9,12H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 113089557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).