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

C26H24ClN3O3 — CID 50759119

IUPAC6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C26H24ClN3O3/c1-32-18-10-7-16(8-11-18)25-24-19(20-15-17(27)9-12-21(20)28-24)13-14-30(25)26(31)29-22-5-3-4-6-23(22)33-2/h3-12,15,25,28H,13-14H2,1-2H3,(H,29,31)
InChIKeyZVXJCRMFNNLDIB-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.02
Rot. Bonds4

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

6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 50759119) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID50759119
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C26H24ClN3O3/c1-32-18-10-7-16(8-11-18)25-24-19(20-15-17(27)9-12-21(20)28-24)13-14-30(25)26(31)29-22-5-3-4-6-23(22)33-2/h3-12,15,25,28H,13-14H2,1-2H3,(H,29,31)
InChIKeyZVXJCRMFNNLDIB-UHFFFAOYSA-N
XLogP6.02
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.02
H-Bond Donors ≤ 52
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 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 50759119) is 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ZVXJCRMFNNLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-32-18-10-7-16(8-11-18)25-24-19(20-15-17(27)9-12-21(20)28-24)13-14-30(25)26(31)29-22-5-3-4-6-23(22)33-2/h3-12,15,25,28H,13-14H2,1-2H3,(H,29,31).
What are the key properties of 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 50759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).