5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C25H22ClFN4O5S — CID 71748046

IUPAC5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2-c2ccc(F)nc2)C1
InChIInChI=1S/C25H22ClFN4O5S/c26-16-6-7-20-19(11-16)24(23(30-20)25(28)32)37(33,34)31-9-10-35-17(13-31)14-36-21-4-2-1-3-18(21)15-5-8-22(27)29-12-15/h1-8,11-12,17,30H,9-10,13-14H2,(H2,28,32)/t17-/m0/s1
InChIKeyODIIUCYXNPOCQF-KRWDZBQOSA-N
MW544.99 g/mol
LogP3.59
Rot. Bonds7

About 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 71748046) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID71748046
Molecular FormulaC25H22ClFN4O5S
Molecular Weight544.99 g/mol
Exact Mass544.10
IUPAC Name5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2-c2ccc(F)nc2)C1
InChIInChI=1S/C25H22ClFN4O5S/c26-16-6-7-20-19(11-16)24(23(30-20)25(28)32)37(33,34)31-9-10-35-17(13-31)14-36-21-4-2-1-3-18(21)15-5-8-22(27)29-12-15/h1-8,11-12,17,30H,9-10,13-14H2,(H2,28,32)/t17-/m0/s1
InChIKeyODIIUCYXNPOCQF-KRWDZBQOSA-N
XLogP3.59
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 71748046) is 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2-c2ccc(F)nc2)C1.
What is the InChIKey of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is ODIIUCYXNPOCQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c26-16-6-7-20-19(11-16)24(23(30-20)25(28)32)37(33,34)31-9-10-35-17(13-31)14-36-21-4-2-1-3-18(21)15-5-8-22(27)29-12-15/h1-8,11-12,17,30H,9-10,13-14H2,(H2,28,32)/t17-/m0/s1.
What are the key properties of 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 544.99 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 71748046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).