5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide

C23H27FN4O4S — CID 162359378

IUPAC5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide
SMILESCn1nccc1-c1cn(C2CCOCC2)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c(F)cc12
InChIInChI=1S/C23H27FN4O4S/c1-23(6-10-33(30,31)14-23)26-22(29)17-12-21-16(11-19(17)24)18(20-3-7-25-27(20)2)13-28(21)15-4-8-32-9-5-15/h3,7,11-13,15H,4-6,8-10,14H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyOBICELZFLWHLGL-QHCPKHFHSA-N
MW474.56 g/mol
LogP2.84
Rot. Bonds4

About 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide

5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide (PubChem CID 162359378) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide
PubChem CID162359378
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide
SMILESCn1nccc1-c1cn(C2CCOCC2)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c(F)cc12
InChIInChI=1S/C23H27FN4O4S/c1-23(6-10-33(30,31)14-23)26-22(29)17-12-21-16(11-19(17)24)18(20-3-7-25-27(20)2)13-28(21)15-4-8-32-9-5-15/h3,7,11-13,15H,4-6,8-10,14H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyOBICELZFLWHLGL-QHCPKHFHSA-N
XLogP2.84
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide?
The IUPAC name of 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide (CID 162359378) is 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide?
The canonical SMILES for 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide is Cn1nccc1-c1cn(C2CCOCC2)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c(F)cc12.
What is the InChIKey of 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide?
The InChIKey is OBICELZFLWHLGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-23(6-10-33(30,31)14-23)26-22(29)17-12-21-16(11-19(17)24)18(20-3-7-25-27(20)2)13-28(21)15-4-8-32-9-5-15/h3,7,11-13,15H,4-6,8-10,14H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide?
5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carboxamide is sourced from PubChem (CID 162359378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).