1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

C24H27Cl2N3O — CID 20801035

IUPAC1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C24H27Cl2N3O/c1-16(2)28-9-7-21(8-10-28)27-24(30)23-13-18-5-3-4-6-22(18)29(23)15-17-11-19(25)14-20(26)12-17/h3-6,11-14,16,21H,7-10,15H2,1-2H3,(H,27,30)
InChIKeyXYPXJXNGUNXJSO-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.60
Rot. Bonds5

About 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 20801035) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID20801035
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C24H27Cl2N3O/c1-16(2)28-9-7-21(8-10-28)27-24(30)23-13-18-5-3-4-6-22(18)29(23)15-17-11-19(25)14-20(26)12-17/h3-6,11-14,16,21H,7-10,15H2,1-2H3,(H,27,30)
InChIKeyXYPXJXNGUNXJSO-UHFFFAOYSA-N
XLogP5.60
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 20801035) is 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is XYPXJXNGUNXJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O/c1-16(2)28-9-7-21(8-10-28)27-24(30)23-13-18-5-3-4-6-22(18)29(23)15-17-11-19(25)14-20(26)12-17/h3-6,11-14,16,21H,7-10,15H2,1-2H3,(H,27,30).
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 20801035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).