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

C24H26ClN3O3S — CID 72837008

IUPAC2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1CCO
InChIInChI=1S/C24H25N3O3S.ClH/c1-26-21-7-4-18(31(29,30)17-3-5-20-15(12-17)8-9-25-20)14-19(21)24-22-6-2-16(13-23(24)26)27(22)10-11-28;/h3-5,7-9,12,14,16,22,25,28H,2,6,10-11,13H2,1H3;1H
InChIKeySOMIEJLTCJMXRD-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.97
Rot. Bonds4

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

2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride (PubChem CID 72837008) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride
PubChem CID72837008
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1CCO
InChIInChI=1S/C24H25N3O3S.ClH/c1-26-21-7-4-18(31(29,30)17-3-5-20-15(12-17)8-9-25-20)14-19(21)24-22-6-2-16(13-23(24)26)27(22)10-11-28;/h3-5,7-9,12,14,16,22,25,28H,2,6,10-11,13H2,1H3;1H
InChIKeySOMIEJLTCJMXRD-UHFFFAOYSA-N
XLogP3.97
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride?
The IUPAC name of 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride (CID 72837008) is 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride is Cl.Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)C1CCC(C2)N1CCO.
What is the InChIKey of 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride?
The InChIKey is SOMIEJLTCJMXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S.ClH/c1-26-21-7-4-18(31(29,30)17-3-5-20-15(12-17)8-9-25-20)14-19(21)24-22-6-2-16(13-23(24)26)27(22)10-11-28;/h3-5,7-9,12,14,16,22,25,28H,2,6,10-11,13H2,1H3;1H.
What are the key properties of 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride?
2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]ethanol;hydrochloride is sourced from PubChem (CID 72837008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).