3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid

C22H26N4O5S — CID 174495870

IUPAC3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid
SMILESO=C(NCCCS(=O)O)c1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1
InChIInChI=1S/C22H26N4O5S/c27-21(23-6-1-11-32(29)30)16-3-5-18-17(12-16)20(22(28)25-18)19-4-2-15(13-24-19)14-26-7-9-31-10-8-26/h2-5,12-13,25,28H,1,6-11,14H2,(H,23,27)(H,29,30)
InChIKeyUMRRINAXPVJFQG-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.11
Rot. Bonds8

About 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid

3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid (PubChem CID 174495870) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid
PubChem CID174495870
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid
SMILESO=C(NCCCS(=O)O)c1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1
InChIInChI=1S/C22H26N4O5S/c27-21(23-6-1-11-32(29)30)16-3-5-18-17(12-16)20(22(28)25-18)19-4-2-15(13-24-19)14-26-7-9-31-10-8-26/h2-5,12-13,25,28H,1,6-11,14H2,(H,23,27)(H,29,30)
InChIKeyUMRRINAXPVJFQG-UHFFFAOYSA-N
XLogP2.11
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
CID 135514495
2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
CID 135423380
N-benzyl-2-hydroxy-3-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-indole-5-carboxamide;dihydrochloride
CID 135451047
3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-5-nitro-1H-indol-2-ol
CID 135856969
2-hydroxy-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]-1H-indole-5-carboxamide
CID 135524927
N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 24641089
4-(morpholin-4-ylmethyl)-N-[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]hexyl]benzamide
CID 2864244
N-[2-[2-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide
CID 66766243
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-propyl-1H-indole-5-carboxamide;hydrochloride
CID 135445222
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-(2-sulfamoylethyl)-1H-indole-5-carboxamide
CID 135507566
but-2-enedioic acid;6-(5-cyano-2-hydroxy-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 173121140
N-(3-morpholin-4-ylpropyl)-6-oxo-5H-phenanthridine-3-carboxamide
CID 67424998

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid?
The IUPAC name of 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid (CID 174495870) is 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid is O=C(NCCCS(=O)O)c1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1.
What is the InChIKey of 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid?
The InChIKey is UMRRINAXPVJFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c27-21(23-6-1-11-32(29)30)16-3-5-18-17(12-16)20(22(28)25-18)19-4-2-15(13-24-19)14-26-7-9-31-10-8-26/h2-5,12-13,25,28H,1,6-11,14H2,(H,23,27)(H,29,30).
What are the key properties of 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid?
3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid has a molecular weight of 458.54 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-indole-5-carbonyl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 174495870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).