N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

C27H21Cl2N3O — CID 18846946

IUPACN-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H21Cl2N3O/c28-20-10-6-11-21(29)27(20)32-25(33)14-5-9-19-18-8-2-4-13-23(18)31-26(19)24-16-15-17-7-1-3-12-22(17)30-24/h1-4,6-8,10-13,15-16,31H,5,9,14H2,(H,32,33)
InChIKeyNKKUZKXXHBUXCI-UHFFFAOYSA-N
MW474.39 g/mol
LogP7.65
Rot. Bonds6

About N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18846946) has the molecular formula C27H21Cl2N3O and a molecular weight of 474.39 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18846946
Molecular FormulaC27H21Cl2N3O
Molecular Weight474.39 g/mol
Exact Mass473.11
IUPAC NameN-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H21Cl2N3O/c28-20-10-6-11-21(29)27(20)32-25(33)14-5-9-19-18-8-2-4-13-23(18)31-26(19)24-16-15-17-7-1-3-12-22(17)30-24/h1-4,6-8,10-13,15-16,31H,5,9,14H2,(H,32,33)
InChIKeyNKKUZKXXHBUXCI-UHFFFAOYSA-N
XLogP7.65
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 57.65
H-Bond Donors ≤ 52
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 N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18846946) is N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is NKKUZKXXHBUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O/c28-20-10-6-11-21(29)27(20)32-25(33)14-5-9-19-18-8-2-4-13-23(18)31-26(19)24-16-15-17-7-1-3-12-22(17)30-24/h1-4,6-8,10-13,15-16,31H,5,9,14H2,(H,32,33).
What are the key properties of N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 474.39 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18846946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).