(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H23N3O4 — CID 91271906

IUPAC(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(C=Cc1ccc2c(c1)CCC2N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NO
InChIInChI=1S/C23H23N3O4/c27-22(26-30)10-6-14-5-8-18-15(11-14)7-9-20(18)25-21(23(28)29)12-16-13-24-19-4-2-1-3-17(16)19/h1-6,8,10-11,13,20-21,24-25,30H,7,9,12H2,(H,26,27)(H,28,29)/t20?,21-/m0/s1
InChIKeyIAEQJIMSSHGGBP-LBAQZLPGSA-N
MW405.45 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 91271906) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID91271906
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(C=Cc1ccc2c(c1)CCC2N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NO
InChIInChI=1S/C23H23N3O4/c27-22(26-30)10-6-14-5-8-18-15(11-14)7-9-20(18)25-21(23(28)29)12-16-13-24-19-4-2-1-3-17(16)19/h1-6,8,10-11,13,20-21,24-25,30H,7,9,12H2,(H,26,27)(H,28,29)/t20?,21-/m0/s1
InChIKeyIAEQJIMSSHGGBP-LBAQZLPGSA-N
XLogP2.96
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 58614559
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
CID 90862319
N-[2-(dimethylamino)ethyl]-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
CID 76838592
2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 76838437
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-(2-hydroxyethyl)amino]-3-(1H-indol-3-yl)propanamide
CID 91504461
N-[(1R)-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]cyclobutanecarboxamide
CID 91036827
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 58614448
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
N-hydroxy-3-[(1R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 91259387
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614526
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
N-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 91271906) is (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(C=Cc1ccc2c(c1)CCC2N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NO.
What is the InChIKey of (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IAEQJIMSSHGGBP-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(26-30)10-6-14-5-8-18-15(11-14)7-9-20(18)25-21(23(28)29)12-16-13-24-19-4-2-1-3-17(16)19/h1-6,8,10-11,13,20-21,24-25,30H,7,9,12H2,(H,26,27)(H,28,29)/t20?,21-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91271906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).