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

C25H22ClFN4O5S — CID 78168669

IUPAC5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccccc2-c2cccnc2F)C1
InChIInChI=1S/C25H22ClFN4O5S/c26-15-7-8-20-19(12-15)23(22(30-20)25(28)32)37(33,34)31-10-11-35-16(13-31)14-36-21-6-2-1-4-17(21)18-5-3-9-29-24(18)27/h1-9,12,16,30H,10-11,13-14H2,(H2,28,32)
InChIKeyBHNKIBPUADPEKL-UHFFFAOYSA-N
MW544.99 g/mol
LogP3.59
Rot. Bonds7

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

5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 78168669) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID78168669
Molecular FormulaC25H22ClFN4O5S
Molecular Weight544.99 g/mol
Exact Mass544.10
IUPAC Name5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccccc2-c2cccnc2F)C1
InChIInChI=1S/C25H22ClFN4O5S/c26-15-7-8-20-19(12-15)23(22(30-20)25(28)32)37(33,34)31-10-11-35-16(13-31)14-36-21-6-2-1-4-17(21)18-5-3-9-29-24(18)27/h1-9,12,16,30H,10-11,13-14H2,(H2,28,32)
InChIKeyBHNKIBPUADPEKL-UHFFFAOYSA-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'}

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

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Related Compounds

5-chloro-3-[(2S)-2-[(2-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 71748272
5-chloro-3-[(2S)-2-[[2-(6-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 71748046
5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 78168628
5-chloro-3-[(2S)-2-[[4-(2-chloro-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 71748123
5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 78168658
5-chloro-3-[(2S)-2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 71748257
5-iodo-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 10007487
5-chloro-3-[(2S)-2-[[4-[6-(hydroxymethyl)-3-pyridinyl]-3-methylphenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
CID 118042150
4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-4-oxobutanoic acid
CID 70981055
ethyl 4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]piperidine-1-carboxylate
CID 66575136
4-[[2-carbamoyl-5-chloro-3-[(2S)-2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indol-7-yl]amino]-2-ethylpiperidine-1-carboxylic acid
CID 123415689
4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2,5-difluorophenoxy)methyl]morpholine
CID 3870387

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 78168669) is 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccccc2-c2cccnc2F)C1.
What is the InChIKey of 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is BHNKIBPUADPEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c26-15-7-8-20-19(12-15)23(22(30-20)25(28)32)37(33,34)31-10-11-35-16(13-31)14-36-21-6-2-1-4-17(21)18-5-3-9-29-24(18)27/h1-9,12,16,30H,10-11,13-14H2,(H2,28,32).
What are the key properties of 5-chloro-3-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-chloro-3-[2-[[2-(2-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-[2-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 78168669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).