1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide

C29H38N4O4S — CID 166177754

IUPAC1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2OCC(N3CC(C)(C)C3)CO2)c2ccccc12
InChIInChI=1S/C29H38N4O4S/c1-17-11-24(38-6)22(26(34)31-17)12-30-27(35)25-18(2)33(23-10-8-7-9-21(23)25)19(3)28-36-13-20(14-37-28)32-15-29(4,5)16-32/h7-11,19-20,22,28H,12-16H2,1-6H3,(H,30,35)/t19-,20?,22?,28?/m1/s1
InChIKeyYREQPSRMYGATBC-XBUNIDEUSA-N
MW538.71 g/mol
LogP4.19
Rot. Bonds7

About 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 166177754) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID166177754
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2OCC(N3CC(C)(C)C3)CO2)c2ccccc12
InChIInChI=1S/C29H38N4O4S/c1-17-11-24(38-6)22(26(34)31-17)12-30-27(35)25-18(2)33(23-10-8-7-9-21(23)25)19(3)28-36-13-20(14-37-28)32-15-29(4,5)16-32/h7-11,19-20,22,28H,12-16H2,1-6H3,(H,30,35)/t19-,20?,22?,28?/m1/s1
InChIKeyYREQPSRMYGATBC-XBUNIDEUSA-N
XLogP4.19
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 166177754) is 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-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-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-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)C2OCC(N3CC(C)(C)C3)CO2)c2ccccc12.
What is the InChIKey of 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is YREQPSRMYGATBC-XBUNIDEUSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-17-11-24(38-6)22(26(34)31-17)12-30-27(35)25-18(2)33(23-10-8-7-9-21(23)25)19(3)28-36-13-20(14-37-28)32-15-29(4,5)16-32/h7-11,19-20,22,28H,12-16H2,1-6H3,(H,30,35)/t19-,20?,22?,28?/m1/s1.
What are the key properties of 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide?
1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 538.71 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 166177754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).