2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane

C25H32ClN3O2S — CID 143951032

IUPAC2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane
SMILESCC.CC.CC1(Cl)C=CN=c2c(c3cc(CCN)ccc3n2S(=O)(=O)c2ccccc2)=C1
InChIInChI=1S/C21H20ClN3O2S.2C2H6/c1-21(22)10-12-24-20-18(14-21)17-13-15(9-11-23)7-8-19(17)25(20)28(26,27)16-5-3-2-4-6-16;2*1-2/h2-8,10,12-14H,9,11,23H2,1H3;2*1-2H3
InChIKeyJIPYPCFLQYPBDZ-UHFFFAOYSA-N
MW474.07 g/mol
LogP4.36
Rot. Bonds4

About 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane

2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane (PubChem CID 143951032) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane
PubChem CID143951032
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC Name2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane
SMILESCC.CC.CC1(Cl)C=CN=c2c(c3cc(CCN)ccc3n2S(=O)(=O)c2ccccc2)=C1
InChIInChI=1S/C21H20ClN3O2S.2C2H6/c1-21(22)10-12-24-20-18(14-21)17-13-15(9-11-23)7-8-19(17)25(20)28(26,27)16-5-3-2-4-6-16;2*1-2/h2-8,10,12-14H,9,11,23H2,1H3;2*1-2H3
InChIKeyJIPYPCFLQYPBDZ-UHFFFAOYSA-N
XLogP4.36
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane?
The IUPAC name of 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane (CID 143951032) is 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane?
The canonical SMILES for 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane is CC.CC.CC1(Cl)C=CN=c2c(c3cc(CCN)ccc3n2S(=O)(=O)c2ccccc2)=C1.
What is the InChIKey of 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane?
The InChIKey is JIPYPCFLQYPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S.2C2H6/c1-21(22)10-12-24-20-18(14-21)17-13-15(9-11-23)7-8-19(17)25(20)28(26,27)16-5-3-2-4-6-16;2*1-2/h2-8,10,12-14H,9,11,23H2,1H3;2*1-2H3.
What are the key properties of 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane?
2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane has a molecular weight of 474.07 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-4-chloro-4-methylazepino[2,3-b]indol-7-yl]ethanamine;ethane is sourced from PubChem (CID 143951032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).