2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C25H28ClN3O3S — CID 100842075

IUPAC2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C25H28ClN3O3S/c1-16-24-23(18-8-4-6-10-21(18)27-24)19(17-7-3-5-9-20(17)26)13-29(16)14-22(30)28-25(2)11-12-33(31,32)15-25/h3-10,16,19,27H,11-15H2,1-2H3,(H,28,30)/t16-,19-,25+/m1/s1
InChIKeyLGMZYQFVYJWXRR-JIZVJVNCSA-N
MW486.04 g/mol
LogP4.02
Rot. Bonds4

About 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 100842075) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID100842075
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Name2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C25H28ClN3O3S/c1-16-24-23(18-8-4-6-10-21(18)27-24)19(17-7-3-5-9-20(17)26)13-29(16)14-22(30)28-25(2)11-12-33(31,32)15-25/h3-10,16,19,27H,11-15H2,1-2H3,(H,28,30)/t16-,19-,25+/m1/s1
InChIKeyLGMZYQFVYJWXRR-JIZVJVNCSA-N
XLogP4.02
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 100842075) is 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is LGMZYQFVYJWXRR-JIZVJVNCSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-16-24-23(18-8-4-6-10-21(18)27-24)19(17-7-3-5-9-20(17)26)13-29(16)14-22(30)28-25(2)11-12-33(31,32)15-25/h3-10,16,19,27H,11-15H2,1-2H3,(H,28,30)/t16-,19-,25+/m1/s1.
What are the key properties of 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 486.04 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 100842075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).