4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid

C30H25N5O6S — CID 88860813

IUPAC4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
SMILES[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)O)cc4)cccc23)CC1)c1ccccc1
InChIInChI=1S/C30H25N5O6S/c1-31-26(19-6-3-2-4-7-19)20-14-16-35(17-15-20)29(37)28(36)24-18-32-27-23(24)8-5-9-25(27)34-30(38)33-21-10-12-22(13-11-21)42(39,40)41/h2-13,18,32H,14-17H2,(H2,33,34,38)(H,39,40,41)
InChIKeyUTNNTUOAARHDGE-UHFFFAOYSA-N
MW583.63 g/mol
LogP5.19
Rot. Bonds6

About 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid

4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid (PubChem CID 88860813) has the molecular formula C30H25N5O6S and a molecular weight of 583.63 g/mol. Its IUPAC name is 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
PubChem CID88860813
Molecular FormulaC30H25N5O6S
Molecular Weight583.63 g/mol
Exact Mass583.15
IUPAC Name4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
SMILES[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)O)cc4)cccc23)CC1)c1ccccc1
InChIInChI=1S/C30H25N5O6S/c1-31-26(19-6-3-2-4-7-19)20-14-16-35(17-15-20)29(37)28(36)24-18-32-27-23(24)8-5-9-25(27)34-30(38)33-21-10-12-22(13-11-21)42(39,40)41/h2-13,18,32H,14-17H2,(H2,33,34,38)(H,39,40,41)
InChIKeyUTNNTUOAARHDGE-UHFFFAOYSA-N
XLogP5.19
TPSA153.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid (CID 88860813) is 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid is [C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)O)cc4)cccc23)CC1)c1ccccc1.
What is the InChIKey of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The InChIKey is UTNNTUOAARHDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O6S/c1-31-26(19-6-3-2-4-7-19)20-14-16-35(17-15-20)29(37)28(36)24-18-32-27-23(24)8-5-9-25(27)34-30(38)33-21-10-12-22(13-11-21)42(39,40)41/h2-13,18,32H,14-17H2,(H2,33,34,38)(H,39,40,41).
What are the key properties of 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid has a molecular weight of 583.63 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 88860813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).