3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide

C26H28N4O2 — CID 118078533

IUPAC3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CCC(N)=O)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H28N4O2/c1-18-26(24(31)17-29-13-3-2-4-14-29)22-11-7-19(8-12-25(28)32)15-23(22)30(18)21-9-5-20(16-27)6-10-21/h5-7,9-11,15H,2-4,8,12-14,17H2,1H3,(H2,28,32)
InChIKeyPQTHEIPVFVDTEQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.90
Rot. Bonds7

About 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide

3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide (PubChem CID 118078533) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide.

Molecular Properties

Compound Name3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide
PubChem CID118078533
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CCC(N)=O)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H28N4O2/c1-18-26(24(31)17-29-13-3-2-4-14-29)22-11-7-19(8-12-25(28)32)15-23(22)30(18)21-9-5-20(16-27)6-10-21/h5-7,9-11,15H,2-4,8,12-14,17H2,1H3,(H2,28,32)
InChIKeyPQTHEIPVFVDTEQ-UHFFFAOYSA-N
XLogP3.90
TPSA92.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide?
The IUPAC name of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide (CID 118078533) is 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide.
What is the SMILES notation for 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide?
The canonical SMILES for 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide is Cc1c(C(=O)CN2CCCCC2)c2ccc(CCC(N)=O)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide?
The InChIKey is PQTHEIPVFVDTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-26(24(31)17-29-13-3-2-4-14-29)22-11-7-19(8-12-25(28)32)15-23(22)30(18)21-9-5-20(16-27)6-10-21/h5-7,9-11,15H,2-4,8,12-14,17H2,1H3,(H2,28,32).
What are the key properties of 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide?
3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-cyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]propanamide is sourced from PubChem (CID 118078533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).