9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C21H20N4O2S — CID 58258871

IUPAC9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cnc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20N4O2S/c1-25-18-5-3-14(10-16(18)20-17-4-2-13(24-17)9-19(20)25)28(26,27)15-8-12-6-7-22-21(12)23-11-15/h3,5-8,10-11,13,17,24H,2,4,9H2,1H3,(H,22,23)
InChIKeyWWFDFCIJUZBZKD-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.24
Rot. Bonds2

About 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258871) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258871
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cnc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20N4O2S/c1-25-18-5-3-14(10-16(18)20-17-4-2-13(24-17)9-19(20)25)28(26,27)15-8-12-6-7-22-21(12)23-11-15/h3,5-8,10-11,13,17,24H,2,4,9H2,1H3,(H,22,23)
InChIKeyWWFDFCIJUZBZKD-UHFFFAOYSA-N
XLogP3.24
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258871) is 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4cnc5[nH]ccc5c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is WWFDFCIJUZBZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-25-18-5-3-14(10-16(18)20-17-4-2-13(24-17)9-19(20)25)28(26,27)15-8-12-6-7-22-21(12)23-11-15/h3,5-8,10-11,13,17,24H,2,4,9H2,1H3,(H,22,23).
What are the key properties of 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 392.48 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).