1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one

C20H24N2OS — CID 144874575

IUPAC1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(SNC4(C)CCCCC4)ccc1c23
InChIInChI=1S/C20H24N2OS/c1-3-22-16-10-11-17(24-21-20(2)12-5-4-6-13-20)14-8-7-9-15(18(14)16)19(22)23/h7-11,21H,3-6,12-13H2,1-2H3
InChIKeyNDOYRIOGGIRQDO-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.14
Rot. Bonds4

About 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one

1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one (PubChem CID 144874575) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one
PubChem CID144874575
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(SNC4(C)CCCCC4)ccc1c23
InChIInChI=1S/C20H24N2OS/c1-3-22-16-10-11-17(24-21-20(2)12-5-4-6-13-20)14-8-7-9-15(18(14)16)19(22)23/h7-11,21H,3-6,12-13H2,1-2H3
InChIKeyNDOYRIOGGIRQDO-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one?
The IUPAC name of 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one (CID 144874575) is 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one.
What is the SMILES notation for 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one?
The canonical SMILES for 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one is CCN1C(=O)c2cccc3c(SNC4(C)CCCCC4)ccc1c23.
What is the InChIKey of 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one?
The InChIKey is NDOYRIOGGIRQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-3-22-16-10-11-17(24-21-20(2)12-5-4-6-13-20)14-8-7-9-15(18(14)16)19(22)23/h7-11,21H,3-6,12-13H2,1-2H3.
What are the key properties of 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one?
1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one has a molecular weight of 340.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[(1-methylcyclohexyl)amino]sulfanylbenzo[cd]indol-2-one is sourced from PubChem (CID 144874575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).