ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate

C19H26N2O5S — CID 119341398

IUPACethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate
SMILESCCOC(=O)c1cc(NC(=O)C2CC3CCCCC3N2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C19H26N2O5S/c1-3-26-19(23)13-8-14(11-15(9-13)27(2,24)25)20-18(22)17-10-12-6-4-5-7-16(12)21-17/h8-9,11-12,16-17,21H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyNZZSIHHROXBMNV-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate

ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate (PubChem CID 119341398) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate
PubChem CID119341398
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Nameethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate
SMILESCCOC(=O)c1cc(NC(=O)C2CC3CCCCC3N2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C19H26N2O5S/c1-3-26-19(23)13-8-14(11-15(9-13)27(2,24)25)20-18(22)17-10-12-6-4-5-7-16(12)21-17/h8-9,11-12,16-17,21H,3-7,10H2,1-2H3,(H,20,22)
InChIKeyNZZSIHHROXBMNV-UHFFFAOYSA-N
XLogP2.13
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate?
The IUPAC name of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate (CID 119341398) is ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate?
The canonical SMILES for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate is CCOC(=O)c1cc(NC(=O)C2CC3CCCCC3N2)cc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate?
The InChIKey is NZZSIHHROXBMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-26-19(23)13-8-14(11-15(9-13)27(2,24)25)20-18(22)17-10-12-6-4-5-7-16(12)21-17/h8-9,11-12,16-17,21H,3-7,10H2,1-2H3,(H,20,22).
What are the key properties of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate?
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate has a molecular weight of 394.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-methylsulfonylbenzoate is sourced from PubChem (CID 119341398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).