6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C31H33Cl2N3O5 — CID 155517686

IUPAC6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOCCOCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C31H33Cl2N3O5/c1-38-14-15-39-16-17-40-18-19-41-23-9-6-21(7-10-23)30-29-24(25-20-22(32)8-11-27(25)34-29)12-13-36(30)31(37)35-28-5-3-2-4-26(28)33/h2-11,20,30,34H,12-19H2,1H3,(H,35,37)
InChIKeyITNQOIYUHQFJAH-UHFFFAOYSA-N
MW598.53 g/mol
LogP6.71
Rot. Bonds12

About 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 155517686) has the molecular formula C31H33Cl2N3O5 and a molecular weight of 598.53 g/mol. Its IUPAC name is 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID155517686
Molecular FormulaC31H33Cl2N3O5
Molecular Weight598.53 g/mol
Exact Mass597.18
IUPAC Name6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOCCOCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C31H33Cl2N3O5/c1-38-14-15-39-16-17-40-18-19-41-23-9-6-21(7-10-23)30-29-24(25-20-22(32)8-11-27(25)34-29)12-13-36(30)31(37)35-28-5-3-2-4-26(28)33/h2-11,20,30,34H,12-19H2,1H3,(H,35,37)
InChIKeyITNQOIYUHQFJAH-UHFFFAOYSA-N
XLogP6.71
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 155517686) is 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COCCOCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ITNQOIYUHQFJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5/c1-38-14-15-39-16-17-40-18-19-41-23-9-6-21(7-10-23)30-29-24(25-20-22(32)8-11-27(25)34-29)12-13-36(30)31(37)35-28-5-3-2-4-26(28)33/h2-11,20,30,34H,12-19H2,1H3,(H,35,37).
What are the key properties of 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 598.53 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-chlorophenyl)-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 155517686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).