1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid

C20H22N2O4S — CID 141391194

IUPAC1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)NCC4(C(=O)O)CCCC4)ccc1c23
InChIInChI=1S/C20H22N2O4S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)27(26)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKeySXRGDANALJOACH-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.08
Rot. Bonds6

About 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid

1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 141391194) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID141391194
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)NCC4(C(=O)O)CCCC4)ccc1c23
InChIInChI=1S/C20H22N2O4S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)27(26)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKeySXRGDANALJOACH-UHFFFAOYSA-N
XLogP3.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid (CID 141391194) is 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid is CCN1C(=O)c2cccc3c(S(=O)NCC4(C(=O)O)CCCC4)ccc1c23.
What is the InChIKey of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is SXRGDANALJOACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)27(26)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25).
What are the key properties of 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid?
1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfinylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 141391194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).