6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

C19H17ClN2O2 — CID 143312524

IUPAC6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=O)cc1
InChIInChI=1S/C19H17ClN2O2/c1-24-14-5-2-12(3-6-14)19-18-15(8-9-22(19)11-23)16-10-13(20)4-7-17(16)21-18/h2-7,10-11,19,21H,8-9H2,1H3
InChIKeySDSRJBYAKJXNJN-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.93
Rot. Bonds3

About 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (PubChem CID 143312524) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
PubChem CID143312524
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=O)cc1
InChIInChI=1S/C19H17ClN2O2/c1-24-14-5-2-12(3-6-14)19-18-15(8-9-22(19)11-23)16-10-13(20)4-7-17(16)21-18/h2-7,10-11,19,21H,8-9H2,1H3
InChIKeySDSRJBYAKJXNJN-UHFFFAOYSA-N
XLogP3.93
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The IUPAC name of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (CID 143312524) is 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.
What is the SMILES notation for 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The canonical SMILES for 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=O)cc1.
What is the InChIKey of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The InChIKey is SDSRJBYAKJXNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-24-14-5-2-12(3-6-14)19-18-15(8-9-22(19)11-23)16-10-13(20)4-7-17(16)21-18/h2-7,10-11,19,21H,8-9H2,1H3.
What are the key properties of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde has a molecular weight of 340.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is sourced from PubChem (CID 143312524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).