3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide

C25H23Cl2N3O — CID 16723914

IUPAC3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide
SMILESCc1cc(C)nc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H23Cl2N3O/c1-16-11-17(2)28-24(12-16)29-25(31)10-5-19-15-30(14-18-3-6-20(26)7-4-18)23-9-8-21(27)13-22(19)23/h3-4,6-9,11-13,15H,5,10,14H2,1-2H3,(H,28,29,31)
InChIKeyVYZDRKBGTVEKJT-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.58
Rot. Bonds6

About 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide

3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide (PubChem CID 16723914) has the molecular formula C25H23Cl2N3O and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide
PubChem CID16723914
Molecular FormulaC25H23Cl2N3O
Molecular Weight452.39 g/mol
Exact Mass451.12
IUPAC Name3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide
SMILESCc1cc(C)nc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H23Cl2N3O/c1-16-11-17(2)28-24(12-16)29-25(31)10-5-19-15-30(14-18-3-6-20(26)7-4-18)23-9-8-21(27)13-22(19)23/h3-4,6-9,11-13,15H,5,10,14H2,1-2H3,(H,28,29,31)
InChIKeyVYZDRKBGTVEKJT-UHFFFAOYSA-N
XLogP6.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide (CID 16723914) is 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide is Cc1cc(C)nc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide?
The InChIKey is VYZDRKBGTVEKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O/c1-16-11-17(2)28-24(12-16)29-25(31)10-5-19-15-30(14-18-3-6-20(26)7-4-18)23-9-8-21(27)13-22(19)23/h3-4,6-9,11-13,15H,5,10,14H2,1-2H3,(H,28,29,31).
What are the key properties of 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide?
3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide has a molecular weight of 452.39 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4,6-dimethyl-2-pyridinyl)propanamide is sourced from PubChem (CID 16723914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).