1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea

C34H34N6O5S — CID 88860804

IUPAC1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea
SMILES[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)cccc23)CC1)c1ccccc1
InChIInChI=1S/C34H34N6O5S/c1-4-40(5-2)46(44,45)26-16-14-25(15-17-26)37-34(43)38-29-13-9-12-27-28(22-36-31(27)29)32(41)33(42)39-20-18-24(19-21-39)30(35-3)23-10-7-6-8-11-23/h6-17,22,36H,4-5,18-21H2,1-2H3,(H2,37,38,43)
InChIKeyQQLDSXSNCJGMQE-UHFFFAOYSA-N
MW638.75 g/mol
LogP5.98
Rot. Bonds9

About 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea

1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea (PubChem CID 88860804) has the molecular formula C34H34N6O5S and a molecular weight of 638.75 g/mol. Its IUPAC name is 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea.

Molecular Properties

Compound Name1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea
PubChem CID88860804
Molecular FormulaC34H34N6O5S
Molecular Weight638.75 g/mol
Exact Mass638.23
IUPAC Name1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea
SMILES[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)cccc23)CC1)c1ccccc1
InChIInChI=1S/C34H34N6O5S/c1-4-40(5-2)46(44,45)26-16-14-25(15-17-26)37-34(43)38-29-13-9-12-27-28(22-36-31(27)29)32(41)33(42)39-20-18-24(19-21-39)30(35-3)23-10-7-6-8-11-23/h6-17,22,36H,4-5,18-21H2,1-2H3,(H2,37,38,43)
InChIKeyQQLDSXSNCJGMQE-UHFFFAOYSA-N
XLogP5.98
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?
The IUPAC name of 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea (CID 88860804) is 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea.
What is the SMILES notation for 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?
The canonical SMILES for 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea is [C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)cccc23)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?
The InChIKey is QQLDSXSNCJGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O5S/c1-4-40(5-2)46(44,45)26-16-14-25(15-17-26)37-34(43)38-29-13-9-12-27-28(22-36-31(27)29)32(41)33(42)39-20-18-24(19-21-39)30(35-3)23-10-7-6-8-11-23/h6-17,22,36H,4-5,18-21H2,1-2H3,(H2,37,38,43).
What are the key properties of 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea?
1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea has a molecular weight of 638.75 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea is sourced from PubChem (CID 88860804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).