2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid

C27H35N5O5S — CID 85155105

IUPAC2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIInChI=1S/C27H35N5O5S/c1-28-38(36,37)18-8-9-24-21(15-18)22(27(35)30-24)16-25-20(19-5-2-3-7-23(19)29-25)6-4-10-31-11-13-32(14-12-31)17-26(33)34/h8-9,15-16,28-29H,2-7,10-14,17H2,1H3,(H,30,35)(H,33,34)
InChIKeyBPMIILWVKNVIKR-UHFFFAOYSA-N
MW541.67 g/mol
LogP1.93
Rot. Bonds9

About 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid

2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid (PubChem CID 85155105) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
PubChem CID85155105
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIInChI=1S/C27H35N5O5S/c1-28-38(36,37)18-8-9-24-21(15-18)22(27(35)30-24)16-25-20(19-5-2-3-7-23(19)29-25)6-4-10-31-11-13-32(14-12-31)17-26(33)34/h8-9,15-16,28-29H,2-7,10-14,17H2,1H3,(H,30,35)(H,33,34)
InChIKeyBPMIILWVKNVIKR-UHFFFAOYSA-N
XLogP1.93
TPSA134.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid (CID 85155105) is 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2.
What is the InChIKey of 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid?
The InChIKey is BPMIILWVKNVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-28-38(36,37)18-8-9-24-21(15-18)22(27(35)30-24)16-25-20(19-5-2-3-7-23(19)29-25)6-4-10-31-11-13-32(14-12-31)17-26(33)34/h8-9,15-16,28-29H,2-7,10-14,17H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid?
2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid has a molecular weight of 541.67 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 85155105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).