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

C22H21Cl2N3O2S — CID 72837029

IUPAC5-(6-chloroindol-1-yl)sulfonyl-9-methyl-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)n4ccc5ccc(Cl)cc54)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H20ClN3O2S.ClH/c1-25-19-7-5-16(12-17(19)22-18-6-4-15(24-18)11-21(22)25)29(27,28)26-9-8-13-2-3-14(23)10-20(13)26;/h2-3,5,7-10,12,15,18,24H,4,6,11H2,1H3;1H
InChIKeyCRLITLGORTURKJ-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.79
Rot. Bonds2

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

5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (PubChem CID 72837029) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.

Molecular Properties

Compound Name5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
PubChem CID72837029
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC Name5-(6-chloroindol-1-yl)sulfonyl-9-methyl-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)n4ccc5ccc(Cl)cc54)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H20ClN3O2S.ClH/c1-25-19-7-5-16(12-17(19)22-18-6-4-15(24-18)11-21(22)25)29(27,28)26-9-8-13-2-3-14(23)10-20(13)26;/h2-3,5,7-10,12,15,18,24H,4,6,11H2,1H3;1H
InChIKeyCRLITLGORTURKJ-UHFFFAOYSA-N
XLogP4.79
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 57392615
5-[(5-chloro-3-pyridinyl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258823
5-(1-ethylindol-5-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258833
9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085227
5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 52913102
9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085265
5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67173175
N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
CID 67085076
5-(1H-indol-7-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258862
5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 52913219
9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258844
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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The IUPAC name of 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (CID 72837029) is 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-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 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The canonical SMILES for 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-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)n4ccc5ccc(Cl)cc54)ccc31)C1CCC(C2)N1.
What is the InChIKey of 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The InChIKey is CRLITLGORTURKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S.ClH/c1-25-19-7-5-16(12-17(19)22-18-6-4-15(24-18)11-21(22)25)29(27,28)26-9-8-13-2-3-14(23)10-20(13)26;/h2-3,5,7-10,12,15,18,24H,4,6,11H2,1H3;1H.
What are the key properties of 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride has a molecular weight of 462.40 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is sourced from PubChem (CID 72837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).