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

C30H30N2O6S — CID 11497618

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccc(OC)cc3)c3ccc(C)cc23)C(=O)O)cc1
InChIInChI=1S/C30H30N2O6S/c1-4-5-16-38-25-11-13-26(14-12-25)39(35,36)31-28(30(33)34)18-23-20-32(29-15-6-21(2)17-27(23)29)19-22-7-9-24(37-3)10-8-22/h6-15,17,20,28,31H,16,18-19H2,1-3H3,(H,33,34)
InChIKeyJOOINNOCBRICQS-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.38
Rot. Bonds11

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid (PubChem CID 11497618) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid
PubChem CID11497618
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccc(OC)cc3)c3ccc(C)cc23)C(=O)O)cc1
InChIInChI=1S/C30H30N2O6S/c1-4-5-16-38-25-11-13-26(14-12-25)39(35,36)31-28(30(33)34)18-23-20-32(29-15-6-21(2)17-27(23)29)19-22-7-9-24(37-3)10-8-22/h6-15,17,20,28,31H,16,18-19H2,1-3H3,(H,33,34)
InChIKeyJOOINNOCBRICQS-UHFFFAOYSA-N
XLogP4.38
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid (CID 11497618) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccc(OC)cc3)c3ccc(C)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid?
The InChIKey is JOOINNOCBRICQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-4-5-16-38-25-11-13-26(14-12-25)39(35,36)31-28(30(33)34)18-23-20-32(29-15-6-21(2)17-27(23)29)19-22-7-9-24(37-3)10-8-22/h6-15,17,20,28,31H,16,18-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid has a molecular weight of 546.65 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-methoxyphenyl)methyl]-5-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 11497618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).