1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole

C20H19ClN2O2S — CID 132608563

IUPAC1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole
SMILESCC1=CCN(S(=O)(=O)c2ccc(Cl)cc2)c2c(c3ccccc3n2C)C1
InChIInChI=1S/C20H19ClN2O2S/c1-14-11-12-23(26(24,25)16-9-7-15(21)8-10-16)20-18(13-14)17-5-3-4-6-19(17)22(20)2/h3-11H,12-13H2,1-2H3
InChIKeyKZKARKWDRXFNDR-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.53
Rot. Bonds2

About 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole

1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole (PubChem CID 132608563) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole
PubChem CID132608563
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole
SMILESCC1=CCN(S(=O)(=O)c2ccc(Cl)cc2)c2c(c3ccccc3n2C)C1
InChIInChI=1S/C20H19ClN2O2S/c1-14-11-12-23(26(24,25)16-9-7-15(21)8-10-16)20-18(13-14)17-5-3-4-6-19(17)22(20)2/h3-11H,12-13H2,1-2H3
InChIKeyKZKARKWDRXFNDR-UHFFFAOYSA-N
XLogP4.53
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
CID 24952622
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
(4-chlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089107
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 113090014
2,9-dimethyl-3,4-dihydrocarbazole
CID 149373411
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027442
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy-trimethylsilane
CID 67561869
9-methyl-2,4-dihydro-1H-carbazol-3-one
CID 12026696

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole (CID 132608563) is 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole is CC1=CCN(S(=O)(=O)c2ccc(Cl)cc2)c2c(c3ccccc3n2C)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole?
The InChIKey is KZKARKWDRXFNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-14-11-12-23(26(24,25)16-9-7-15(21)8-10-16)20-18(13-14)17-5-3-4-6-19(17)22(20)2/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole?
1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole has a molecular weight of 386.90 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4,10-dimethyl-2,5-dihydroazepino[2,3-b]indole is sourced from PubChem (CID 132608563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).