(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid

C21H22N4O7S — CID 7062840

IUPAC(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7S/c26-21(27)19(11-14-13-22-17-4-2-1-3-16(14)17)23-18-6-5-15(12-20(18)25(28)29)33(30,31)24-7-9-32-10-8-24/h1-6,12-13,19,22-23H,7-11H2,(H,26,27)/t19-/m0/s1
InChIKeyOSRAXIOMKBPXNK-IBGZPJMESA-N
MW474.50 g/mol
LogP2.20
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid (PubChem CID 7062840) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
PubChem CID7062840
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7S/c26-21(27)19(11-14-13-22-17-4-2-1-3-16(14)17)23-18-6-5-15(12-20(18)25(28)29)33(30,31)24-7-9-32-10-8-24/h1-6,12-13,19,22-23H,7-11H2,(H,26,27)/t19-/m0/s1
InChIKeyOSRAXIOMKBPXNK-IBGZPJMESA-N
XLogP2.20
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate
CID 4566238
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
CID 15251690
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
CID 75063403
(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
CID 14009153
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
N-[2-(ethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1H-indol-3-yl)acetamide
CID 25342748
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 46651301

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid (CID 7062840) is (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
The InChIKey is OSRAXIOMKBPXNK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O7S/c26-21(27)19(11-14-13-22-17-4-2-1-3-16(14)17)23-18-6-5-15(12-20(18)25(28)29)33(30,31)24-7-9-32-10-8-24/h1-6,12-13,19,22-23H,7-11H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid has a molecular weight of 474.50 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 7062840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).