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

C20H20N2O — CID 113089543

IUPAC(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1cccc(C(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)c1
InChIInChI=1S/C20H20N2O/c1-13-4-3-5-15(10-13)20(23)22-9-8-18-17(12-22)16-7-6-14(2)11-19(16)21-18/h3-7,10-11,21H,8-9,12H2,1-2H3
InChIKeyJDWWXVYXVGGCMJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.98
Rot. Bonds1

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

(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 113089543) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID113089543
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1cccc(C(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)c1
InChIInChI=1S/C20H20N2O/c1-13-4-3-5-15(10-13)20(23)22-9-8-18-17(12-22)16-7-6-14(2)11-19(16)21-18/h3-7,10-11,21H,8-9,12H2,1-2H3
InChIKeyJDWWXVYXVGGCMJ-UHFFFAOYSA-N
XLogP3.98
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-thiophen-2-ylmethanone
CID 113089540
2-(2-methylphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089586
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
3-methyl-N-[1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-2-yl]benzamide
CID 42931992
2-(1H-indol-3-yl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089559
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113089789
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 113089802
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 113089543) is (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1cccc(C(=O)N2CCc3[nH]c4cc(C)ccc4c3C2)c1.
What is the InChIKey of (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is JDWWXVYXVGGCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-13-4-3-5-15(10-13)20(23)22-9-8-18-17(12-22)16-7-6-14(2)11-19(16)21-18/h3-7,10-11,21H,8-9,12H2,1-2H3.
What are the key properties of (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 113089543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).