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

C26H22Cl2N2O3 — CID 164619098

IUPAC[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H22Cl2N2O3/c1-32-17-5-3-4-16(12-17)26(31)30-11-10-19-20-14-18(33-2)7-9-23(20)29-24(19)25(30)15-6-8-21(27)22(28)13-15/h3-9,12-14,25,29H,10-11H2,1-2H3
InChIKeyPDGSIPXIWSFQOM-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.28
Rot. Bonds4

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

[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 164619098) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
PubChem CID164619098
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H22Cl2N2O3/c1-32-17-5-3-4-16(12-17)26(31)30-11-10-19-20-14-18(33-2)7-9-23(20)29-24(19)25(30)15-6-8-21(27)22(28)13-15/h3-9,12-14,25,29H,10-11H2,1-2H3
InChIKeyPDGSIPXIWSFQOM-UHFFFAOYSA-N
XLogP6.28
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (CID 164619098) is [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is PDGSIPXIWSFQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-32-17-5-3-4-16(12-17)26(31)30-11-10-19-20-14-18(33-2)7-9-23(20)29-24(19)25(30)15-6-8-21(27)22(28)13-15/h3-9,12-14,25,29H,10-11H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?
[1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 481.38 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 164619098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).