[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone

C26H24N2O2 — CID 6539935

IUPAC[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H24N2O2/c1-18-6-10-20(11-7-18)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-19-8-12-21(29)13-9-19/h2-13,29H,14-17H2,1H3
InChIKeyWROBRRQODCXSOH-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.90
Rot. Bonds3

About [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone

[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone (PubChem CID 6539935) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
PubChem CID6539935
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H24N2O2/c1-18-6-10-20(11-7-18)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-19-8-12-21(29)13-9-19/h2-13,29H,14-17H2,1H3
InChIKeyWROBRRQODCXSOH-UHFFFAOYSA-N
XLogP4.90
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.90
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

1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
CID 4470577
1,2,3,4-Tetrahydropyrido[3,4-b]indole 11
CID 6539926
1,2,3,4-Tetrahydropyrido[3,4-b]indole 12
CID 6539927
1,2,3,4-Tetrahydropyrido[3,4-b]indole 13
CID 6539928
1,2,3,4-Tetrahydropyrido[3,4-b]indole 14
CID 6539929
4-({2-benzoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}methyl)phenol
CID 6539934
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 22
CID 6539937
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 27
CID 6539942
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 29
CID 6539944
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 30
CID 6539945
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 31
CID 6539946

Frequently Asked Questions

What is the IUPAC name of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone (CID 6539935) is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1.
What is the InChIKey of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is WROBRRQODCXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-18-6-10-20(11-7-18)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-19-8-12-21(29)13-9-19/h2-13,29H,14-17H2,1H3.
What are the key properties of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 396.49 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 6539935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).