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

C27H26N2O — CID 141122674

IUPAC[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCCc1ccc(-c2ccc(C(=O)N3CCc4[nH]c5ccc(C)cc5c4C3)cc2)cc1
InChIInChI=1S/C27H26N2O/c1-3-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(30)29-15-14-26-24(17-29)23-16-18(2)4-13-25(23)28-26/h4-13,16,28H,3,14-15,17H2,1-2H3
InChIKeyVATFPXOEEXWCCA-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.90
Rot. Bonds3

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

[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 141122674) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID141122674
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCCc1ccc(-c2ccc(C(=O)N3CCc4[nH]c5ccc(C)cc5c4C3)cc2)cc1
InChIInChI=1S/C27H26N2O/c1-3-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(30)29-15-14-26-24(17-29)23-16-18(2)4-13-25(23)28-26/h4-13,16,28H,3,14-15,17H2,1-2H3
InChIKeyVATFPXOEEXWCCA-UHFFFAOYSA-N
XLogP5.90
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.90
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

(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
(5-bromofuran-2-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849945
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
2,3-dihydro-1,4-dioxin-5-yl-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32850276
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
7-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 32852711
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
2-cyclopropyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 66612137
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 141122674) is [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is CCc1ccc(-c2ccc(C(=O)N3CCc4[nH]c5ccc(C)cc5c4C3)cc2)cc1.
What is the InChIKey of [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is VATFPXOEEXWCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-3-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(30)29-15-14-26-24(17-29)23-16-18(2)4-13-25(23)28-26/h4-13,16,28H,3,14-15,17H2,1-2H3.
What are the key properties of [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 141122674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).