(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal

C20H20N2O5S — CID 71613433

IUPAC(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal
SMILESCC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H20N2O5S/c1-2-15(14-23)18(13-22(24)25)19-12-21(20-11-7-6-10-17(19)20)28(26,27)16-8-4-3-5-9-16/h3-12,14-15,18H,2,13H2,1H3/t15-,18-/m1/s1
InChIKeyZJLTWEZAQNXFCG-CRAIPNDOSA-N
MW400.46 g/mol
LogP3.46
Rot. Bonds8

About (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal

(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal (PubChem CID 71613433) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal.

Molecular Properties

Compound Name(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal
PubChem CID71613433
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal
SMILESCC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H20N2O5S/c1-2-15(14-23)18(13-22(24)25)19-12-21(20-11-7-6-10-17(19)20)28(26,27)16-8-4-3-5-9-16/h3-12,14-15,18H,2,13H2,1H3/t15-,18-/m1/s1
InChIKeyZJLTWEZAQNXFCG-CRAIPNDOSA-N
XLogP3.46
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal?
The IUPAC name of (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal (CID 71613433) is (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal.
What is the SMILES notation for (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal?
The canonical SMILES for (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal is CC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal?
The InChIKey is ZJLTWEZAQNXFCG-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-15(14-23)18(13-22(24)25)19-12-21(20-11-7-6-10-17(19)20)28(26,27)16-8-4-3-5-9-16/h3-12,14-15,18H,2,13H2,1H3/t15-,18-/m1/s1.
What are the key properties of (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal?
(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal has a molecular weight of 400.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal is sourced from PubChem (CID 71613433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).