1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

About 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 163286254) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name	1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID	163286254
Molecular Formula	C26H31N5O2S
Molecular Weight	477.63 g/mol
Exact Mass	477.22
IUPAC Name	1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILES	CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C#N)CC2)c2ccccc12
InChI	InChI=1S/C26H31N5O2S/c1-16-13-23(34-4)21(25(32)29-16)14-28-26(33)24-18(3)31(22-8-6-5-7-20(22)24)17(2)19-9-11-30(15-27)12-10-19/h5-8,13,17,19H,9-12,14H2,1-4H3,(H,28,33)(H,29,32)/t17-/m1/s1
InChIKey	MUWXNEXPEKIGIJ-QGZVFWFLSA-N
XLogP	4.35
TPSA	93.92 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The IUPAC name of 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 163286254) is 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C#N)CC2)c2ccccc12.

What is the InChIKey of 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The InChIKey is MUWXNEXPEKIGIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-16-13-23(34-4)21(25(32)29-16)14-28-26(33)24-18(3)31(22-8-6-5-7-20(22)24)17(2)19-9-11-30(15-27)12-10-19/h5-8,13,17,19H,9-12,14H2,1-4H3,(H,28,33)(H,29,32)/t17-/m1/s1.

What are the key properties of 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1-cyanopiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 163286254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).