1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine

C27H28N4O2S — CID 59238823

IUPAC1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=C[C@]5(C)CCC4C5(C)C)cc23)cn1
InChIInChI=1S/C27H28N4O2S/c1-26(2)24-10-11-27(26,3)13-22(24)18-12-21-23(19-15-29-30(4)16-19)17-31(25(21)28-14-18)34(32,33)20-8-6-5-7-9-20/h5-9,12-17,24H,10-11H2,1-4H3/t24?,27-/m0/s1
InChIKeyMFELWOREBSLAEA-WKDCXCOVSA-N
MW472.61 g/mol
LogP5.51
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine (PubChem CID 59238823) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine
PubChem CID59238823
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=C[C@]5(C)CCC4C5(C)C)cc23)cn1
InChIInChI=1S/C27H28N4O2S/c1-26(2)24-10-11-27(26,3)13-22(24)18-12-21-23(19-15-29-30(4)16-19)17-31(25(21)28-14-18)34(32,33)20-8-6-5-7-9-20/h5-9,12-17,24H,10-11H2,1-4H3/t24?,27-/m0/s1
InChIKeyMFELWOREBSLAEA-WKDCXCOVSA-N
XLogP5.51
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine (CID 59238823) is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=C[C@]5(C)CCC4C5(C)C)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine?
The InChIKey is MFELWOREBSLAEA-WKDCXCOVSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-26(2)24-10-11-27(26,3)13-22(24)18-12-21-23(19-15-29-30(4)16-19)17-31(25(21)28-14-18)34(32,33)20-8-6-5-7-9-20/h5-9,12-17,24H,10-11H2,1-4H3/t24?,27-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine has a molecular weight of 472.61 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[(4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).