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

C24H20ClN3O2 — CID 46906237

IUPAC(4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESNc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1
InChIInChI=1S/C24H20ClN3O2/c25-16-6-9-21-20(13-16)19-10-11-28(24(30)14-4-7-17(26)8-5-14)23(22(19)27-21)15-2-1-3-18(29)12-15/h1-9,12-13,23,27,29H,10-11,26H2
InChIKeyZHWJPDULTKWIKS-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.90
Rot. Bonds2

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

(4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 46906237) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID46906237
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name(4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESNc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1
InChIInChI=1S/C24H20ClN3O2/c25-16-6-9-21-20(13-16)19-10-11-28(24(30)14-4-7-17(26)8-5-14)23(22(19)27-21)15-2-1-3-18(29)12-15/h1-9,12-13,23,27,29H,10-11,26H2
InChIKeyZHWJPDULTKWIKS-UHFFFAOYSA-N
XLogP4.90
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 46906237) is (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1.
What is the InChIKey of (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is ZHWJPDULTKWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-16-6-9-21-20(13-16)19-10-11-28(24(30)14-4-7-17(26)8-5-14)23(22(19)27-21)15-2-1-3-18(29)12-15/h1-9,12-13,23,27,29H,10-11,26H2.
What are the key properties of (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 417.90 g/mol, XLogP of 4.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 46906237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).