9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride

C23H21ClF3N3O2S — CID 72836993

IUPAC9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C23H20F3N3O2S.ClH/c1-29-19-5-3-14(10-16(19)21-18-4-2-13(28-18)9-20(21)29)32(30,31)15-8-12-6-7-27-22(12)17(11-15)23(24,25)26;/h3,5-8,10-11,13,18,27-28H,2,4,9H2,1H3;1H
InChIKeyKVDJNMQPOQNCFW-UHFFFAOYSA-N
MW495.95 g/mol
LogP5.28
Rot. Bonds2

About 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride

9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (PubChem CID 72836993) has the molecular formula C23H21ClF3N3O2S and a molecular weight of 495.95 g/mol. Its IUPAC name is 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.

Molecular Properties

Compound Name9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
PubChem CID72836993
Molecular FormulaC23H21ClF3N3O2S
Molecular Weight495.95 g/mol
Exact Mass495.10
IUPAC Name9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C23H20F3N3O2S.ClH/c1-29-19-5-3-14(10-16(19)21-18-4-2-13(28-18)9-20(21)29)32(30,31)15-8-12-6-7-27-22(12)17(11-15)23(24,25)26;/h3,5-8,10-11,13,18,27-28H,2,4,9H2,1H3;1H
InChIKeyKVDJNMQPOQNCFW-UHFFFAOYSA-N
XLogP5.28
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 55.28
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 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The IUPAC name of 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (CID 72836993) is 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.
What is the SMILES notation for 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The canonical SMILES for 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is Cl.Cn1c2c(c3cc(S(=O)(=O)c4cc(C(F)(F)F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The InChIKey is KVDJNMQPOQNCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S.ClH/c1-29-19-5-3-14(10-16(19)21-18-4-2-13(28-18)9-20(21)29)32(30,31)15-8-12-6-7-27-22(12)17(11-15)23(24,25)26;/h3,5-8,10-11,13,18,27-28H,2,4,9H2,1H3;1H.
What are the key properties of 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride has a molecular weight of 495.95 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is sourced from PubChem (CID 72836993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).