N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide

C21H20Cl2N2O2 — CID 25107973

IUPACN-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide
SMILESCCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H20Cl2N2O2/c1-3-4-11-25(2)21(27)20(26)18-16-12-15(23)9-10-17(16)24-19(18)13-5-7-14(22)8-6-13/h5-10,12,24H,3-4,11H2,1-2H3
InChIKeyRWYHSPXABSBPHT-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.58
Rot. Bonds6

About N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide

N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide (PubChem CID 25107973) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide
PubChem CID25107973
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC NameN-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide
SMILESCCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H20Cl2N2O2/c1-3-4-11-25(2)21(27)20(26)18-16-12-15(23)9-10-17(16)24-19(18)13-5-7-14(22)8-6-13/h5-10,12,24H,3-4,11H2,1-2H3
InChIKeyRWYHSPXABSBPHT-UHFFFAOYSA-N
XLogP5.58
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Indibulin
CID 2929
Jnj-7777120
CID 4908365
Org27569
CID 44828492
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
SU-11652
CID 5329103
6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 612977
[5-Chloro-1H-indol-2-carbonyl-phenylalaninyl]-azetidine-3-carboxylic acid
CID 445459
N-(indol-3-ylglyoxylyl)benzylamine
CID 3149447
2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide
CID 11744496
5-chloro-3-phenyl-1H-indole-2-carboxamide
CID 3721490
(5-chloro-1H-indol-2-yl)(piperazino)methanone
CID 21638785
Jwh-303
CID 44397333

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide (CID 25107973) is N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide is CCCCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide?
The InChIKey is RWYHSPXABSBPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-3-4-11-25(2)21(27)20(26)18-16-12-15(23)9-10-17(16)24-19(18)13-5-7-14(22)8-6-13/h5-10,12,24H,3-4,11H2,1-2H3.
What are the key properties of N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide?
N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide has a molecular weight of 403.31 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 25107973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).