6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole

C19H20N2O2S — CID 58147103

IUPAC6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCN1CCCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H20N2O2S/c1-20-13-7-12-19-17(14-20)16-10-5-6-11-18(16)21(19)24(22,23)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3
InChIKeyWPZALLUVUYUUML-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.26
Rot. Bonds2

About 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole

6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole (PubChem CID 58147103) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
PubChem CID58147103
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCN1CCCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H20N2O2S/c1-20-13-7-12-19-17(14-20)16-10-5-6-11-18(16)21(19)24(22,23)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3
InChIKeyWPZALLUVUYUUML-UHFFFAOYSA-N
XLogP3.26
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)sulfonyl]phenyl]propan-2-one;hydrochloride
CID 123192705
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 44567981
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284
12,21-dimethyl-12,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),4,6,8,15,17,19-heptaene
CID 122365826
9-(benzenesulfonyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole
CID 57315853
9-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine;hydrochloride
CID 73348100
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)-2-phenylindole
CID 23546844
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The IUPAC name of 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole (CID 58147103) is 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole.
What is the SMILES notation for 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The canonical SMILES for 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole is CN1CCCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The InChIKey is WPZALLUVUYUUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-20-13-7-12-19-17(14-20)16-10-5-6-11-18(16)21(19)24(22,23)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole has a molecular weight of 340.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole is sourced from PubChem (CID 58147103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).