15-benzyl-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

C29H27N3O2S — CID 58258767

IUPAC15-benzyl-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
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1Cc1ccccc1
InChIInChI=1S/C29H27N3O2S/c1-31-26-12-9-23(35(33,34)22-8-10-25-20(15-22)13-14-30-25)17-24(26)29-27-11-7-21(16-28(29)31)32(27)18-19-5-3-2-4-6-19/h2-6,8-10,12-15,17,21,27,30H,7,11,16,18H2,1H3
InChIKeyOMCAIHMTNQLTFV-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.75
Rot. Bonds4

About 15-benzyl-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

15-benzyl-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 58258767) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is 15-benzyl-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 Name15-benzyl-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 CID58258767
Molecular FormulaC29H27N3O2S
Molecular Weight481.62 g/mol
Exact Mass481.18
IUPAC Name15-benzyl-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
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1Cc1ccccc1
InChIInChI=1S/C29H27N3O2S/c1-31-26-12-9-23(35(33,34)22-8-10-25-20(15-22)13-14-30-25)17-24(26)29-27-11-7-21(16-28(29)31)32(27)18-19-5-3-2-4-6-19/h2-6,8-10,12-15,17,21,27,30H,7,11,16,18H2,1H3
InChIKeyOMCAIHMTNQLTFV-UHFFFAOYSA-N
XLogP5.75
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
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 15-benzyl-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 15-benzyl-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 58258767) is 15-benzyl-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 15-benzyl-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 15-benzyl-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)N1Cc1ccccc1.
What is the InChIKey of 15-benzyl-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 OMCAIHMTNQLTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-31-26-12-9-23(35(33,34)22-8-10-25-20(15-22)13-14-30-25)17-24(26)29-27-11-7-21(16-28(29)31)32(27)18-19-5-3-2-4-6-19/h2-6,8-10,12-15,17,21,27,30H,7,11,16,18H2,1H3.
What are the key properties of 15-benzyl-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?
15-benzyl-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 481.62 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-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 58258767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).