[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone

C26H24N2O3S — CID 12011168

IUPAC[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)CCN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C26H24N2O3S/c1-27-24-13-12-21(32(30,31)20-10-6-3-7-11-20)18-23(24)22-14-16-28(17-15-25(22)27)26(29)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3
InChIKeyAHJMSNVSTIQJPX-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.25
Rot. Bonds3

About [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone

[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone (PubChem CID 12011168) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone
PubChem CID12011168
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)CCN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C26H24N2O3S/c1-27-24-13-12-21(32(30,31)20-10-6-3-7-11-20)18-23(24)22-14-16-28(17-15-25(22)27)26(29)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3
InChIKeyAHJMSNVSTIQJPX-UHFFFAOYSA-N
XLogP4.25
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chlorophenyl)sulfonyl-9-methyl-1,2,3,4-tetrahydrocarbazole
CID 158423779
(4-hydroxyphenyl)-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)methanone
CID 6539922
[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone
CID 87930845
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
(4-chlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089107
(3,4-dichlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089087
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511

Frequently Asked Questions

What is the IUPAC name of [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone?
The IUPAC name of [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone (CID 12011168) is [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone.
What is the SMILES notation for [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone?
The canonical SMILES for [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone is Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)CCN(C(=O)c1ccccc1)CC2.
What is the InChIKey of [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone?
The InChIKey is AHJMSNVSTIQJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-27-24-13-12-21(32(30,31)20-10-6-3-7-11-20)18-23(24)22-14-16-28(17-15-25(22)27)26(29)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3.
What are the key properties of [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone?
[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone has a molecular weight of 444.56 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone is sourced from PubChem (CID 12011168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).