3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

C31H36N4O6S — CID 173196645

IUPAC3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCC(NCc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NOC3CCCCO3)c2)cc1)C(O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H36N4O6S/c1-2-27(31(37)26-20-33-28-8-4-3-7-25(26)28)32-19-22-10-13-24(14-11-22)42(38,39)35-17-16-23(21-35)12-15-29(36)34-41-30-9-5-6-18-40-30/h3-4,7-8,10-17,20-21,27,30-33,37H,2,5-6,9,18-19H2,1H3,(H,34,36)
InChIKeyOCYIJSSPZHKXGN-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.40
Rot. Bonds12

About 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide

3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 173196645) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID173196645
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCC(NCc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NOC3CCCCO3)c2)cc1)C(O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H36N4O6S/c1-2-27(31(37)26-20-33-28-8-4-3-7-25(26)28)32-19-22-10-13-24(14-11-22)42(38,39)35-17-16-23(21-35)12-15-29(36)34-41-30-9-5-6-18-40-30/h3-4,7-8,10-17,20-21,27,30-33,37H,2,5-6,9,18-19H2,1H3,(H,34,36)
InChIKeyOCYIJSSPZHKXGN-UHFFFAOYSA-N
XLogP4.40
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 173196645) is 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is CCC(NCc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NOC3CCCCO3)c2)cc1)C(O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OCYIJSSPZHKXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-2-27(31(37)26-20-33-28-8-4-3-7-25(26)28)32-19-22-10-13-24(14-11-22)42(38,39)35-17-16-23(21-35)12-15-29(36)34-41-30-9-5-6-18-40-30/h3-4,7-8,10-17,20-21,27,30-33,37H,2,5-6,9,18-19H2,1H3,(H,34,36).
What are the key properties of 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 592.72 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[[1-hydroxy-1-(1H-indol-3-yl)butan-2-yl]amino]methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 173196645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).