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

C28H35FN4O2S — CID 166177732

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

1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 166177732) has the molecular formula C28H35FN4O2S and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 166177732
• Molecular Formula: C28H35FN4O2S
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
• SMILES: CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3CC3)CC2)c2cc(F)ccc12
• InChI: InChI=1S/C28H35FN4O2S/c1-16-13-25(36-4)23(27(34)31-16)15-30-28(35)26-18(3)33(24-14-20(29)5-8-22(24)26)17(2)19-9-11-32(12-10-19)21-6-7-21/h5,8,13-14,17,19,21,23H,6-7,9-12,15H2,1-4H3,(H,30,35)/t17-,23?/m1/s1
• InChIKey: JTBXXWGVEJRVIT-LIXIDFRTSA-N
• XLogP: 5.12
• TPSA: 66.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 166177732) is 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide.

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

The canonical SMILES for 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3CC3)CC2)c2cc(F)ccc12.

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

The InChIKey is JTBXXWGVEJRVIT-LIXIDFRTSA-N. The full InChI is InChI=1S/C28H35FN4O2S/c1-16-13-25(36-4)23(27(34)31-16)15-30-28(35)26-18(3)33(24-14-20(29)5-8-22(24)26)17(2)19-9-11-32(12-10-19)21-6-7-21/h5,8,13-14,17,19,21,23H,6-7,9-12,15H2,1-4H3,(H,30,35)/t17-,23?/m1/s1.

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

1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1-cyclopropylpiperidin-4-yl)ethyl]-6-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 166177732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).