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

C25H29Cl2N3O — CID 20801005

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H29Cl2N3O/c1-17(2)29-12-10-21(11-13-29)28-25(31)24-15-19-5-3-4-6-23(19)30(24)14-9-18-7-8-20(26)16-22(18)27/h3-8,15-17,21H,9-14H2,1-2H3,(H,28,31)
InChIKeyDLMIMIWKEZCOGZ-UHFFFAOYSA-N
MW458.43 g/mol
LogP5.79
Rot. Bonds6

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

1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 20801005) has the molecular formula C25H29Cl2N3O and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID20801005
Molecular FormulaC25H29Cl2N3O
Molecular Weight458.43 g/mol
Exact Mass457.17
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H29Cl2N3O/c1-17(2)29-12-10-21(11-13-29)28-25(31)24-15-19-5-3-4-6-23(19)30(24)14-9-18-7-8-20(26)16-22(18)27/h3-8,15-17,21H,9-14H2,1-2H3,(H,28,31)
InChIKeyDLMIMIWKEZCOGZ-UHFFFAOYSA-N
XLogP5.79
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 20801005) is 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is DLMIMIWKEZCOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O/c1-17(2)29-12-10-21(11-13-29)28-25(31)24-15-19-5-3-4-6-23(19)30(24)14-9-18-7-8-20(26)16-22(18)27/h3-8,15-17,21H,9-14H2,1-2H3,(H,28,31).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 458.43 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 20801005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).