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

C21H20N4O2S — CID 58258770

IUPAC9-methyl-5-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)n4ccc5ncccc54)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20N4O2S/c1-24-18-7-5-14(12-15(18)21-17-6-4-13(23-17)11-20(21)24)28(26,27)25-10-8-16-19(25)3-2-9-22-16/h2-3,5,7-10,12-13,17,23H,4,6,11H2,1H3
InChIKeyBRAKEXHXQMNJDV-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.11
Rot. Bonds2

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

9-methyl-5-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258770) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 9-methyl-5-pyrrolo[3,2-b]pyridin-1-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-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258770
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name9-methyl-5-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)n4ccc5ncccc54)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20N4O2S/c1-24-18-7-5-14(12-15(18)21-17-6-4-13(23-17)11-20(21)24)28(26,27)25-10-8-16-19(25)3-2-9-22-16/h2-3,5,7-10,12-13,17,23H,4,6,11H2,1H3
InChIKeyBRAKEXHXQMNJDV-UHFFFAOYSA-N
XLogP3.11
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrolo[3,2-b]pyridin-1-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-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258770) is 9-methyl-5-pyrrolo[3,2-b]pyridin-1-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-pyrrolo[3,2-b]pyridin-1-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-pyrrolo[3,2-b]pyridin-1-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)n4ccc5ncccc54)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is BRAKEXHXQMNJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-24-18-7-5-14(12-15(18)21-17-6-4-13(23-17)11-20(21)24)28(26,27)25-10-8-16-19(25)3-2-9-22-16/h2-3,5,7-10,12-13,17,23H,4,6,11H2,1H3.
What are the key properties of 9-methyl-5-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-pyrrolo[3,2-b]pyridin-1-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 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-pyrrolo[3,2-b]pyridin-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).