N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide

C21H26N4O3S — CID 177376976

IUPACN-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide
SMILESCC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)C3CCCCC3)cc21
InChIInChI=1S/C21H26N4O3S/c1-13(2)20-17-10-19(24-29(27,28)15-7-5-4-6-8-15)16(9-18(17)23-21(20)26)14-11-22-25(3)12-14/h9-12,15,24H,4-8H2,1-3H3,(H,23,26)
InChIKeySNJAMUZCVAFWKV-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.91
Rot. Bonds4

About N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide

N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide (PubChem CID 177376976) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide
PubChem CID177376976
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide
SMILESCC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)C3CCCCC3)cc21
InChIInChI=1S/C21H26N4O3S/c1-13(2)20-17-10-19(24-29(27,28)15-7-5-4-6-8-15)16(9-18(17)23-21(20)26)14-11-22-25(3)12-14/h9-12,15,24H,4-8H2,1-3H3,(H,23,26)
InChIKeySNJAMUZCVAFWKV-UHFFFAOYSA-N
XLogP3.91
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide?
The IUPAC name of N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide (CID 177376976) is N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide.
What is the SMILES notation for N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide?
The canonical SMILES for N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide is CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)C3CCCCC3)cc21.
What is the InChIKey of N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide?
The InChIKey is SNJAMUZCVAFWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(2)20-17-10-19(24-29(27,28)15-7-5-4-6-8-15)16(9-18(17)23-21(20)26)14-11-22-25(3)12-14/h9-12,15,24H,4-8H2,1-3H3,(H,23,26).
What are the key properties of N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide?
N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide is sourced from PubChem (CID 177376976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).