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

C25H21ClN2O2 — CID 155562875

IUPAC[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21ClN2O2/c1-30-19-11-9-16(10-12-19)25(29)28-14-13-21-20-7-2-3-8-22(20)27-23(21)24(28)17-5-4-6-18(26)15-17/h2-12,15,24,27H,13-14H2,1H3
InChIKeyVTHHNXQVCOMVAW-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.62
Rot. Bonds3

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

[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 155562875) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID155562875
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H21ClN2O2/c1-30-19-11-9-16(10-12-19)25(29)28-14-13-21-20-7-2-3-8-22(20)27-23(21)24(28)17-5-4-6-18(26)15-17/h2-12,15,24,27H,13-14H2,1H3
InChIKeyVTHHNXQVCOMVAW-UHFFFAOYSA-N
XLogP5.62
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (CID 155562875) is [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)cc1.
What is the InChIKey of [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VTHHNXQVCOMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-30-19-11-9-16(10-12-19)25(29)28-14-13-21-20-7-2-3-8-22(20)27-23(21)24(28)17-5-4-6-18(26)15-17/h2-12,15,24,27H,13-14H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 416.91 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 155562875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).