1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde

C21H25N3O3S — CID 141383314

IUPAC1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCC1(S(=O)(=O)n2ccc3cc(C=O)cnc32)C=CC(NC2CCCCC2)=CC1
InChIInChI=1S/C21H25N3O3S/c1-21(10-7-19(8-11-21)23-18-5-3-2-4-6-18)28(26,27)24-12-9-17-13-16(15-25)14-22-20(17)24/h7-10,12-15,18,23H,2-6,11H2,1H3
InChIKeyFZCRHWFDKUAQLT-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.55
Rot. Bonds5

About 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde

1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 141383314) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID141383314
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCC1(S(=O)(=O)n2ccc3cc(C=O)cnc32)C=CC(NC2CCCCC2)=CC1
InChIInChI=1S/C21H25N3O3S/c1-21(10-7-19(8-11-21)23-18-5-3-2-4-6-18)28(26,27)24-12-9-17-13-16(15-25)14-22-20(17)24/h7-10,12-15,18,23H,2-6,11H2,1H3
InChIKeyFZCRHWFDKUAQLT-UHFFFAOYSA-N
XLogP3.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 141383314) is 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde is CC1(S(=O)(=O)n2ccc3cc(C=O)cnc32)C=CC(NC2CCCCC2)=CC1.
What is the InChIKey of 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is FZCRHWFDKUAQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(10-7-19(8-11-21)23-18-5-3-2-4-6-18)28(26,27)24-12-9-17-13-16(15-25)14-22-20(17)24/h7-10,12-15,18,23H,2-6,11H2,1H3.
What are the key properties of 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde?
1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 399.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylamino)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 141383314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).