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

C31H40N4O4S — CID 156561721

IUPAC2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC(=O)[C@@H]3CCOC3)CC2)c2ccccc12
InChIInChI=1S/C31H40N4O4S/c1-18-15-27(40-4)25(30(37)33-18)16-32-31(38)28-20(3)35(26-8-6-5-7-24(26)28)19(2)21-9-11-23(12-10-21)34-29(36)22-13-14-39-17-22/h5-8,15,19,21-23H,9-14,16-17H2,1-4H3,(H,32,38)(H,33,37)(H,34,36)/t19-,21?,22-,23?/m1/s1
InChIKeyFQPXXXCNYQHJOL-JYUKWDKTSA-N
MW564.75 g/mol
LogP4.87
Rot. Bonds8

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

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide (PubChem CID 156561721) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide
PubChem CID156561721
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Name2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC(=O)[C@@H]3CCOC3)CC2)c2ccccc12
InChIInChI=1S/C31H40N4O4S/c1-18-15-27(40-4)25(30(37)33-18)16-32-31(38)28-20(3)35(26-8-6-5-7-24(26)28)19(2)21-9-11-23(12-10-21)34-29(36)22-13-14-39-17-22/h5-8,15,19,21-23H,9-14,16-17H2,1-4H3,(H,32,38)(H,33,37)(H,34,36)/t19-,21?,22-,23?/m1/s1
InChIKeyFQPXXXCNYQHJOL-JYUKWDKTSA-N
XLogP4.87
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide (CID 156561721) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC(=O)[C@@H]3CCOC3)CC2)c2ccccc12.
What is the InChIKey of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide?
The InChIKey is FQPXXXCNYQHJOL-JYUKWDKTSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-18-15-27(40-4)25(30(37)33-18)16-32-31(38)28-20(3)35(26-8-6-5-7-24(26)28)19(2)21-9-11-23(12-10-21)34-29(36)22-13-14-39-17-22/h5-8,15,19,21-23H,9-14,16-17H2,1-4H3,(H,32,38)(H,33,37)(H,34,36)/t19-,21?,22-,23?/m1/s1.
What are the key properties of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide?
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide has a molecular weight of 564.75 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 156561721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).