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

C30H29FN2O6S — CID 44592791

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C30H29FN2O6S/c1-4-5-15-39-23-9-12-25(13-10-23)40(36,37)32-28(30(34)35)18-26-20(2)33(19-21-7-6-8-22(31)16-21)29-14-11-24(38-3)17-27(26)29/h6-14,16-17,28,32H,15,18-19H2,1-3H3,(H,34,35)
InChIKeyDVRWBQFNAUILCN-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.52
Rot. Bonds11

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid (PubChem CID 44592791) has the molecular formula C30H29FN2O6S and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid
PubChem CID44592791
Molecular FormulaC30H29FN2O6S
Molecular Weight564.64 g/mol
Exact Mass564.17
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C30H29FN2O6S/c1-4-5-15-39-23-9-12-25(13-10-23)40(36,37)32-28(30(34)35)18-26-20(2)33(19-21-7-6-8-22(31)16-21)29-14-11-24(38-3)17-27(26)29/h6-14,16-17,28,32H,15,18-19H2,1-3H3,(H,34,35)
InChIKeyDVRWBQFNAUILCN-UHFFFAOYSA-N
XLogP4.52
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid (CID 44592791) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid?
The InChIKey is DVRWBQFNAUILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O6S/c1-4-5-15-39-23-9-12-25(13-10-23)40(36,37)32-28(30(34)35)18-26-20(2)33(19-21-7-6-8-22(31)16-21)29-14-11-24(38-3)17-27(26)29/h6-14,16-17,28,32H,15,18-19H2,1-3H3,(H,34,35).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid has a molecular weight of 564.64 g/mol, XLogP of 4.52, 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-[(3-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 44592791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).