5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

C24H25N3O3S — CID 123138953

IUPAC5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)c2ccc3[nH]ccc3c2)cc2c3c(n(C)c12)CC1CCC3NC1
InChIInChI=1S/C24H25N3O3S/c1-27-21-9-14-3-5-20(26-13-14)23(21)18-11-17(12-22(30-2)24(18)27)31(28,29)16-4-6-19-15(10-16)7-8-25-19/h4,6-8,10-12,14,20,25-26H,3,5,9,13H2,1-2H3
InChIKeyUVTDRIBMKSVWRO-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.10
Rot. Bonds3

About 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (PubChem CID 123138953) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
PubChem CID123138953
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)c2ccc3[nH]ccc3c2)cc2c3c(n(C)c12)CC1CCC3NC1
InChIInChI=1S/C24H25N3O3S/c1-27-21-9-14-3-5-20(26-13-14)23(21)18-11-17(12-22(30-2)24(18)27)31(28,29)16-4-6-19-15(10-16)7-8-25-19/h4,6-8,10-12,14,20,25-26H,3,5,9,13H2,1-2H3
InChIKeyUVTDRIBMKSVWRO-UHFFFAOYSA-N
XLogP4.10
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.10
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 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (CID 123138953) is 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is COc1cc(S(=O)(=O)c2ccc3[nH]ccc3c2)cc2c3c(n(C)c12)CC1CCC3NC1.
What is the InChIKey of 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The InChIKey is UVTDRIBMKSVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-27-21-9-14-3-5-20(26-13-14)23(21)18-11-17(12-22(30-2)24(18)27)31(28,29)16-4-6-19-15(10-16)7-8-25-19/h4,6-8,10-12,14,20,25-26H,3,5,9,13H2,1-2H3.
What are the key properties of 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene has a molecular weight of 435.55 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 123138953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).