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

C30H30N2O6S — CID 44592731

IUPAC3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C30H30N2O6S/c1-4-5-17-38-23-11-14-25(15-12-23)39(35,36)31-28(30(33)34)19-26-21(2)32(20-22-9-7-6-8-10-22)29-16-13-24(37-3)18-27(26)29/h6-16,18,28,31H,17,19-20H2,1-3H3,(H,33,34)
InChIKeyNBDNTRPQGNCRGY-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.38
Rot. Bonds11

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

3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 44592731) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
PubChem CID44592731
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Name3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C30H30N2O6S/c1-4-5-17-38-23-11-14-25(15-12-23)39(35,36)31-28(30(33)34)19-26-21(2)32(20-22-9-7-6-8-10-22)29-16-13-24(37-3)18-27(26)29/h6-16,18,28,31H,17,19-20H2,1-3H3,(H,33,34)
InChIKeyNBDNTRPQGNCRGY-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': '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 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid (CID 44592731) is 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is NBDNTRPQGNCRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-4-5-17-38-23-11-14-25(15-12-23)39(35,36)31-28(30(33)34)19-26-21(2)32(20-22-9-7-6-8-10-22)29-16-13-24(37-3)18-27(26)29/h6-16,18,28,31H,17,19-20H2,1-3H3,(H,33,34).
What are the key properties of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]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 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 44592731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).