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

C22H21N3O2S — CID 52914691

IUPAC5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H21N3O2S/c1-25-20-7-4-16(12-17(20)22-19-5-2-14(24-19)11-21(22)25)28(26,27)15-3-6-18-13(10-15)8-9-23-18/h3-4,6-10,12,14,19,23-24H,2,5,11H2,1H3
InChIKeyVTQVACSHPOPMES-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.84
Rot. Bonds2

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

5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 52914691) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID52914691
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H21N3O2S/c1-25-20-7-4-16(12-17(20)22-19-5-2-14(24-19)11-21(22)25)28(26,27)15-3-6-18-13(10-15)8-9-23-18/h3-4,6-10,12,14,19,23-24H,2,5,11H2,1H3
InChIKeyVTQVACSHPOPMES-UHFFFAOYSA-N
XLogP3.84
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 52914691) is 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is VTQVACSHPOPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-25-20-7-4-16(12-17(20)22-19-5-2-14(24-19)11-21(22)25)28(26,27)15-3-6-18-13(10-15)8-9-23-18/h3-4,6-10,12,14,19,23-24H,2,5,11H2,1H3.
What are the key properties of 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 391.50 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 52914691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).