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

C31H42N4O3S — CID 156561910

IUPAC1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3(C)CC(O)C3)CC2)c2ccccc12
InChIInChI=1S/C31H42N4O3S/c1-18-14-27(39-5)25(29(37)33-18)17-32-30(38)28-20(3)35(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)34-31(4)15-23(36)16-31/h6-9,14,19,21-23,34,36H,10-13,15-17H2,1-5H3,(H,32,38)(H,33,37)/t19-,21?,22?,23?,31?/m1/s1
InChIKeyXMYVZBVIQGAFLH-NAAPOQCHSA-N
MW550.77 g/mol
LogP5.22
Rot. Bonds8

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

1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 156561910) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]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-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID156561910
Molecular FormulaC31H42N4O3S
Molecular Weight550.77 g/mol
Exact Mass550.30
IUPAC Name1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3(C)CC(O)C3)CC2)c2ccccc12
InChIInChI=1S/C31H42N4O3S/c1-18-14-27(39-5)25(29(37)33-18)17-32-30(38)28-20(3)35(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)34-31(4)15-23(36)16-31/h6-9,14,19,21-23,34,36H,10-13,15-17H2,1-5H3,(H,32,38)(H,33,37)/t19-,21?,22?,23?,31?/m1/s1
InChIKeyXMYVZBVIQGAFLH-NAAPOQCHSA-N
XLogP5.22
TPSA99.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-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-[4-[(3-hydroxy-1-methylcyclobutyl)amino]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-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 156561910) is 1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]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-hydroxy-1-methylcyclobutyl)amino]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-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]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)C2CCC(NC3(C)CC(O)C3)CC2)c2ccccc12.
What is the InChIKey of 1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is XMYVZBVIQGAFLH-NAAPOQCHSA-N. The full InChI is InChI=1S/C31H42N4O3S/c1-18-14-27(39-5)25(29(37)33-18)17-32-30(38)28-20(3)35(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)34-31(4)15-23(36)16-31/h6-9,14,19,21-23,34,36H,10-13,15-17H2,1-5H3,(H,32,38)(H,33,37)/t19-,21?,22?,23?,31?/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 550.77 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 156561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).