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

C26H34N4O4S — CID 142590038

IUPAC1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]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)C2OCC(N(C)C)CO2)c2ccccc12
InChIInChI=1S/C26H34N4O4S/c1-15-11-22(35-6)20(24(31)28-15)12-27-25(32)23-16(2)30(21-10-8-7-9-19(21)23)17(3)26-33-13-18(14-34-26)29(4)5/h7-11,17-18,26H,12-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,18?,26?/m1/s1
InChIKeyRXEFDCRIMMUMCM-VTZQIPSXSA-N
MW498.65 g/mol
LogP3.46
Rot. Bonds7

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

1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 142590038) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID142590038
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]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)C2OCC(N(C)C)CO2)c2ccccc12
InChIInChI=1S/C26H34N4O4S/c1-15-11-22(35-6)20(24(31)28-15)12-27-25(32)23-16(2)30(21-10-8-7-9-19(21)23)17(3)26-33-13-18(14-34-26)29(4)5/h7-11,17-18,26H,12-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,18?,26?/m1/s1
InChIKeyRXEFDCRIMMUMCM-VTZQIPSXSA-N
XLogP3.46
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]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-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 142590038) is 1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]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-[5-(dimethylamino)-1,3-dioxan-2-yl]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-[5-(dimethylamino)-1,3-dioxan-2-yl]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)C2OCC(N(C)C)CO2)c2ccccc12.
What is the InChIKey of 1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is RXEFDCRIMMUMCM-VTZQIPSXSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-15-11-22(35-6)20(24(31)28-15)12-27-25(32)23-16(2)30(21-10-8-7-9-19(21)23)17(3)26-33-13-18(14-34-26)29(4)5/h7-11,17-18,26H,12-14H2,1-6H3,(H,27,32)(H,28,31)/t17-,18?,26?/m1/s1.
What are the key properties of 1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-(dimethylamino)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 142590038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).