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

C25H30ClN3O — CID 20801009

IUPAC1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN3O/c1-18(2)28-14-12-22(13-15-28)27-25(30)24-17-20-5-3-4-6-23(20)29(24)16-11-19-7-9-21(26)10-8-19/h3-10,17-18,22H,11-16H2,1-2H3,(H,27,30)
InChIKeyQOTVVZPQBGZYFT-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.14
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 20801009) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID20801009
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN3O/c1-18(2)28-14-12-22(13-15-28)27-25(30)24-17-20-5-3-4-6-23(20)29(24)16-11-19-7-9-21(26)10-8-19/h3-10,17-18,22H,11-16H2,1-2H3,(H,27,30)
InChIKeyQOTVVZPQBGZYFT-UHFFFAOYSA-N
XLogP5.14
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 20801009) is 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is QOTVVZPQBGZYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-18(2)28-14-12-22(13-15-28)27-25(30)24-17-20-5-3-4-6-23(20)29(24)16-11-19-7-9-21(26)10-8-19/h3-10,17-18,22H,11-16H2,1-2H3,(H,27,30).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 423.99 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 20801009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).