N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide

C23H24ClN3O4 — CID 29147256

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
SMILESCOc1cc(OC)c(NC(=O)CCC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-30-20-12-21(31-2)19(11-16(20)24)26-22(28)7-8-23(29)27-10-9-18-15(13-27)14-5-3-4-6-17(14)25-18/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,28)
InChIKeyDWBWNYTVDBGJKT-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.14
Rot. Bonds6

About N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide

N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide (PubChem CID 29147256) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
PubChem CID29147256
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
SMILESCOc1cc(OC)c(NC(=O)CCC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-30-20-12-21(31-2)19(11-16(20)24)26-22(28)7-8-23(29)27-10-9-18-15(13-27)14-5-3-4-6-17(14)25-18/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,28)
InChIKeyDWBWNYTVDBGJKT-UHFFFAOYSA-N
XLogP4.14
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.14
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 N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide (CID 29147256) is N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide is COc1cc(OC)c(NC(=O)CCC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide?
The InChIKey is DWBWNYTVDBGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-30-20-12-21(31-2)19(11-16(20)24)26-22(28)7-8-23(29)27-10-9-18-15(13-27)14-5-3-4-6-17(14)25-18/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,28).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide has a molecular weight of 441.92 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide is sourced from PubChem (CID 29147256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).