2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H18Cl2N2O — CID 88854064

IUPAC2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2Cl)cc1
InChIInChI=1S/C20H18Cl2N2O/c1-2-11-25-15-6-3-13(4-7-15)20-19-16(9-10-24(20)22)17-12-14(21)5-8-18(17)23-19/h2-8,12,20,23H,1,9-11H2
InChIKeyRYHWRIFYMMFNLP-UHFFFAOYSA-N
MW373.28 g/mol
LogP5.49
Rot. Bonds4

About 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 88854064) has the molecular formula C20H18Cl2N2O and a molecular weight of 373.28 g/mol. Its IUPAC name is 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID88854064
Molecular FormulaC20H18Cl2N2O
Molecular Weight373.28 g/mol
Exact Mass372.08
IUPAC Name2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2Cl)cc1
InChIInChI=1S/C20H18Cl2N2O/c1-2-11-25-15-6-3-13(4-7-15)20-19-16(9-10-24(20)22)17-12-14(21)5-8-18(17)23-19/h2-8,12,20,23H,1,9-11H2
InChIKeyRYHWRIFYMMFNLP-UHFFFAOYSA-N
XLogP5.49
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.28
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 88854064) is 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2Cl)cc1.
What is the InChIKey of 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RYHWRIFYMMFNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O/c1-2-11-25-15-6-3-13(4-7-15)20-19-16(9-10-24(20)22)17-12-14(21)5-8-18(17)23-19/h2-8,12,20,23H,1,9-11H2.
What are the key properties of 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 373.28 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 88854064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).