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

C26H24N2O3 — CID 6539944

IUPAC[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H24N2O3/c1-31-21-12-8-19(9-13-21)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-18-6-10-20(29)11-7-18/h2-13,29H,14-17H2,1H3
InChIKeyWMIKQXUOHFPGBF-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.60
Rot. Bonds4

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

[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 6539944) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID6539944
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C26H24N2O3/c1-31-21-12-8-19(9-13-21)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-18-6-10-20(29)11-7-18/h2-13,29H,14-17H2,1H3
InChIKeyWMIKQXUOHFPGBF-UHFFFAOYSA-N
XLogP4.60
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methoxyphenyl)methanone?
The IUPAC name of [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (CID 6539944) is [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(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-methoxyphenyl)methanone?
The InChIKey is WMIKQXUOHFPGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-31-21-12-8-19(9-13-21)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-18-6-10-20(29)11-7-18/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-methoxyphenyl)methanone?
[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 412.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)methanone is sourced from PubChem (CID 6539944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).