[1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide

C26H29ClN3O4S- — CID 143898351

IUPAC[1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide
SMILESO=C(O)CCC1CCCN(C(=O)C(CCc2ccccc2Cl)[N-]S(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C26H29ClN3O4S/c27-21-7-2-1-6-19(21)11-12-23(26(33)30-16-4-5-18(17-30)10-13-25(31)32)29-35(34)24-9-3-8-22-20(24)14-15-28-22/h1-3,6-9,14-15,18,23,28H,4-5,10-13,16-17H2,(H,31,32)/q-1
InChIKeyJXVXGSQITHHPIO-UHFFFAOYSA-N
MW515.06 g/mol
LogP5.32
Rot. Bonds10

About [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide

[1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide (PubChem CID 143898351) has the molecular formula C26H29ClN3O4S- and a molecular weight of 515.06 g/mol. Its IUPAC name is [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide.

Molecular Properties

Compound Name[1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide
PubChem CID143898351
Molecular FormulaC26H29ClN3O4S-
Molecular Weight515.06 g/mol
Exact Mass514.16
IUPAC Name[1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide
SMILESO=C(O)CCC1CCCN(C(=O)C(CCc2ccccc2Cl)[N-]S(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C26H29ClN3O4S/c27-21-7-2-1-6-19(21)11-12-23(26(33)30-16-4-5-18(17-30)10-13-25(31)32)29-35(34)24-9-3-8-22-20(24)14-15-28-22/h1-3,6-9,14-15,18,23,28H,4-5,10-13,16-17H2,(H,31,32)/q-1
InChIKeyJXVXGSQITHHPIO-UHFFFAOYSA-N
XLogP5.32
TPSA104.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid
CID 58504857
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidine-4-carboxylic acid
CID 123914930
3-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62217825
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
3-[(3R)-1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124701897
3-[(3R)-1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-3-yl]propanoic acid
CID 124689811
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63396274
3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100942
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide?
The IUPAC name of [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide (CID 143898351) is [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide.
What is the SMILES notation for [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide?
The canonical SMILES for [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide is O=C(O)CCC1CCCN(C(=O)C(CCc2ccccc2Cl)[N-]S(=O)c2cccc3[nH]ccc23)C1.
What is the InChIKey of [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide?
The InChIKey is JXVXGSQITHHPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN3O4S/c27-21-7-2-1-6-19(21)11-12-23(26(33)30-16-4-5-18(17-30)10-13-25(31)32)29-35(34)24-9-3-8-22-20(24)14-15-28-22/h1-3,6-9,14-15,18,23,28H,4-5,10-13,16-17H2,(H,31,32)/q-1.
What are the key properties of [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide?
[1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide has a molecular weight of 515.06 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-carboxyethyl)piperidin-1-yl]-4-(2-chlorophenyl)-1-oxobutan-2-yl]-(1H-indol-4-ylsulfinyl)azanide is sourced from PubChem (CID 143898351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).