4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

C22H26ClN3O2S — CID 47018799

IUPAC4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC(c2ccccc2Cl)c2c([nH]c3ccccc23)C1C
InChIInChI=1S/C22H26ClN3O2S/c1-4-25(5-2)29(27,28)26-14-18(16-10-6-8-12-19(16)23)21-17-11-7-9-13-20(17)24-22(21)15(26)3/h6-13,15,18,24H,4-5,14H2,1-3H3
InChIKeyNAWMQCOLNLIPHN-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.92
Rot. Bonds5

About 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (PubChem CID 47018799) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
PubChem CID47018799
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC(c2ccccc2Cl)c2c([nH]c3ccccc23)C1C
InChIInChI=1S/C22H26ClN3O2S/c1-4-25(5-2)29(27,28)26-14-18(16-10-6-8-12-19(16)23)21-17-11-7-9-13-20(17)24-22(21)15(26)3/h6-13,15,18,24H,4-5,14H2,1-3H3
InChIKeyNAWMQCOLNLIPHN-UHFFFAOYSA-N
XLogP4.92
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The IUPAC name of 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (CID 47018799) is 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The canonical SMILES for 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is CCN(CC)S(=O)(=O)N1CC(c2ccccc2Cl)c2c([nH]c3ccccc23)C1C.
What is the InChIKey of 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The InChIKey is NAWMQCOLNLIPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-4-25(5-2)29(27,28)26-14-18(16-10-6-8-12-19(16)23)21-17-11-7-9-13-20(17)24-22(21)15(26)3/h6-13,15,18,24H,4-5,14H2,1-3H3.
What are the key properties of 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide has a molecular weight of 431.99 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is sourced from PubChem (CID 47018799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).