2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid

C30H30N2O7S — CID 11671315

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C30H30N2O7S/c1-4-5-15-39-23-9-12-26(13-10-23)40(35,36)31-28(30(33)34)17-22-20-32(19-21-7-6-8-24(16-21)37-2)29-14-11-25(38-3)18-27(22)29/h6-14,16,18,20,28,31H,15,17,19H2,1-3H3,(H,33,34)
InChIKeyCGWGVPGFBAWOQY-UHFFFAOYSA-N
MW562.64 g/mol
LogP4.08
Rot. Bonds12

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 11671315) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID11671315
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C30H30N2O7S/c1-4-5-15-39-23-9-12-26(13-10-23)40(35,36)31-28(30(33)34)17-22-20-32(19-21-7-6-8-24(16-21)37-2)29-14-11-25(38-3)18-27(22)29/h6-14,16,18,20,28,31H,15,17,19H2,1-3H3,(H,33,34)
InChIKeyCGWGVPGFBAWOQY-UHFFFAOYSA-N
XLogP4.08
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 11671315) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(OC)c3)c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is CGWGVPGFBAWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-4-5-15-39-23-9-12-26(13-10-23)40(35,36)31-28(30(33)34)17-22-20-32(19-21-7-6-8-24(16-21)37-2)29-14-11-25(38-3)18-27(22)29/h6-14,16,18,20,28,31H,15,17,19H2,1-3H3,(H,33,34).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 562.64 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 11671315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).