[6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone

C25H21ClN2O3 — CID 155521045

IUPAC[6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(O)cc2)c1
InChIInChI=1S/C25H21ClN2O3/c1-31-19-4-2-3-16(13-19)25(30)28-12-11-20-21-14-17(26)7-10-22(21)27-23(20)24(28)15-5-8-18(29)9-6-15/h2-10,13-14,24,27,29H,11-12H2,1H3
InChIKeyQYXBIUZOIIUZTE-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.32
Rot. Bonds3

About [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone

[6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 155521045) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
PubChem CID155521045
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name[6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(O)cc2)c1
InChIInChI=1S/C25H21ClN2O3/c1-31-19-4-2-3-16(13-19)25(30)28-12-11-20-21-14-17(26)7-10-22(21)27-23(20)24(28)15-5-8-18(29)9-6-15/h2-10,13-14,24,27,29H,11-12H2,1H3
InChIKeyQYXBIUZOIIUZTE-UHFFFAOYSA-N
XLogP5.32
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (CID 155521045) is [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(O)cc2)c1.
What is the InChIKey of [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is QYXBIUZOIIUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-31-19-4-2-3-16(13-19)25(30)28-12-11-20-21-14-17(26)7-10-22(21)27-23(20)24(28)15-5-8-18(29)9-6-15/h2-10,13-14,24,27,29H,11-12H2,1H3.
What are the key properties of [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
[6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 432.91 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 155521045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).