9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

C21H23IN2O2 — CID 67701893

IUPAC9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCOc1cc(Cn2c3c(c4cc(C)ccc42)CCNC3)cc(I)c1OC
InChIInChI=1S/C21H23IN2O2/c1-13-4-5-18-16(8-13)15-6-7-23-11-19(15)24(18)12-14-9-17(22)21(26-3)20(10-14)25-2/h4-5,8-10,23H,6-7,11-12H2,1-3H3
InChIKeyGSVPJZIKDCSLIM-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.27
Rot. Bonds4

About 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 67701893) has the molecular formula C21H23IN2O2 and a molecular weight of 462.33 g/mol. Its IUPAC name is 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID67701893
Molecular FormulaC21H23IN2O2
Molecular Weight462.33 g/mol
Exact Mass462.08
IUPAC Name9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCOc1cc(Cn2c3c(c4cc(C)ccc42)CCNC3)cc(I)c1OC
InChIInChI=1S/C21H23IN2O2/c1-13-4-5-18-16(8-13)15-6-7-23-11-19(15)24(18)12-14-9-17(22)21(26-3)20(10-14)25-2/h4-5,8-10,23H,6-7,11-12H2,1-3H3
InChIKeyGSVPJZIKDCSLIM-UHFFFAOYSA-N
XLogP4.27
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 67701893) is 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is COc1cc(Cn2c3c(c4cc(C)ccc42)CCNC3)cc(I)c1OC.
What is the InChIKey of 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is GSVPJZIKDCSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O2/c1-13-4-5-18-16(8-13)15-6-7-23-11-19(15)24(18)12-14-9-17(22)21(26-3)20(10-14)25-2/h4-5,8-10,23H,6-7,11-12H2,1-3H3.
What are the key properties of 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 462.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-iodo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 67701893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).