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

C30H40N4O3S — CID 142589898

IUPAC1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCOC1CN(C2CCC([C@@H](C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C30H40N4O3S/c1-18-14-27(38-5)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)37-4/h6-9,14,19,21-23H,10-13,15-17H2,1-5H3,(H,31,36)(H,32,35)/t19-,21?,22?/m1/s1
InChIKeyBRDRNNHCHFSJKN-JSRJAPPDSA-N
MW536.74 g/mol
LogP5.05
Rot. Bonds8

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

1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 142589898) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID142589898
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCOC1CN(C2CCC([C@@H](C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4ccccc43)CC2)C1
InChIInChI=1S/C30H40N4O3S/c1-18-14-27(38-5)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)37-4/h6-9,14,19,21-23H,10-13,15-17H2,1-5H3,(H,31,36)(H,32,35)/t19-,21?,22?/m1/s1
InChIKeyBRDRNNHCHFSJKN-JSRJAPPDSA-N
XLogP5.05
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]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-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 142589898) is 1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]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-[4-(3-methoxyazetidin-1-yl)cyclohexyl]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-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is COC1CN(C2CCC([C@@H](C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4ccccc43)CC2)C1.
What is the InChIKey of 1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is BRDRNNHCHFSJKN-JSRJAPPDSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-18-14-27(38-5)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)37-4/h6-9,14,19,21-23H,10-13,15-17H2,1-5H3,(H,31,36)(H,32,35)/t19-,21?,22?/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 142589898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).