2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide

C24H26N4O4S — CID 177376978

IUPAC2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C(C)C)c1)NC(=O)C2=C(C)C
InChIInChI=1S/C24H26N4O4S/c1-14(2)23-18-11-20(27-33(30,31)22-9-7-6-8-21(22)32-5)17(10-19(18)26-24(23)29)16-12-25-28(13-16)15(3)4/h6-13,15,27H,1-5H3,(H,26,29)
InChIKeyBDCSETNICPMAGS-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.69
Rot. Bonds6

About 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide

2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide (PubChem CID 177376978) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide
PubChem CID177376978
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C(C)C)c1)NC(=O)C2=C(C)C
InChIInChI=1S/C24H26N4O4S/c1-14(2)23-18-11-20(27-33(30,31)22-9-7-6-8-21(22)32-5)17(10-19(18)26-24(23)29)16-12-25-28(13-16)15(3)4/h6-13,15,27H,1-5H3,(H,26,29)
InChIKeyBDCSETNICPMAGS-UHFFFAOYSA-N
XLogP4.69
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide (CID 177376978) is 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C(C)C)c1)NC(=O)C2=C(C)C.
What is the InChIKey of 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is BDCSETNICPMAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-14(2)23-18-11-20(27-33(30,31)22-9-7-6-8-21(22)32-5)17(10-19(18)26-24(23)29)16-12-25-28(13-16)15(3)4/h6-13,15,27H,1-5H3,(H,26,29).
What are the key properties of 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide?
2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 177376978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).