(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal

C26H24N2O5S — CID 71613632

IUPAC(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal
SMILESCc1ccc(S(=O)(=O)n2cc([C@H](C[N+](=O)[O-])[C@@H](C=O)Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O5S/c1-19-11-13-22(14-12-19)34(32,33)27-16-25(23-9-5-6-10-26(23)27)24(17-28(30)31)21(18-29)15-20-7-3-2-4-8-20/h2-14,16,18,21,24H,15,17H2,1H3/t21-,24-/m1/s1
InChIKeyADZNRDBGMZBPNJ-ZJSXRUAMSA-N
MW476.55 g/mol
LogP4.60
Rot. Bonds9

About (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal

(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal (PubChem CID 71613632) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal
PubChem CID71613632
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal
SMILESCc1ccc(S(=O)(=O)n2cc([C@H](C[N+](=O)[O-])[C@@H](C=O)Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O5S/c1-19-11-13-22(14-12-19)34(32,33)27-16-25(23-9-5-6-10-26(23)27)24(17-28(30)31)21(18-29)15-20-7-3-2-4-8-20/h2-14,16,18,21,24H,15,17H2,1H3/t21-,24-/m1/s1
InChIKeyADZNRDBGMZBPNJ-ZJSXRUAMSA-N
XLogP4.60
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.60
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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Related Compounds

(2S,3R)-3-[1-(benzenesulfonyl)indol-3-yl]-2-ethyl-4-nitrobutanal
CID 71613433
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
3-[(1R,2S)-1,2-diphenylpentyl]-1-(4-nitrophenyl)sulfonylindole
CID 102474721
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal?
The IUPAC name of (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal (CID 71613632) is (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal.
What is the SMILES notation for (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal?
The canonical SMILES for (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal is Cc1ccc(S(=O)(=O)n2cc([C@H](C[N+](=O)[O-])[C@@H](C=O)Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal?
The InChIKey is ADZNRDBGMZBPNJ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-19-11-13-22(14-12-19)34(32,33)27-16-25(23-9-5-6-10-26(23)27)24(17-28(30)31)21(18-29)15-20-7-3-2-4-8-20/h2-14,16,18,21,24H,15,17H2,1H3/t21-,24-/m1/s1.
What are the key properties of (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal?
(2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal has a molecular weight of 476.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-nitrobutanal is sourced from PubChem (CID 71613632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).