(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

C25H28N4O4 — CID 91504461

IUPAC(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
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CCO)C1CCc2cc(C=CC(=O)NO)ccc21
InChIInChI=1S/C25H28N4O4/c26-25(32)23(14-18-15-27-21-4-2-1-3-19(18)21)29(11-12-30)22-9-7-17-13-16(5-8-20(17)22)6-10-24(31)28-33/h1-6,8,10,13,15,22-23,27,30,33H,7,9,11-12,14H2,(H2,26,32)(H,28,31)/t22?,23-/m0/s1
InChIKeyXJLDADXVAUNZAZ-WCSIJFPASA-N
MW448.52 g/mol
LogP2.06
Rot. Bonds9

About (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

(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 (PubChem CID 91504461) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91504461
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(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
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CCO)C1CCc2cc(C=CC(=O)NO)ccc21
InChIInChI=1S/C25H28N4O4/c26-25(32)23(14-18-15-27-21-4-2-1-3-19(18)21)29(11-12-30)22-9-7-17-13-16(5-8-20(17)22)6-10-24(31)28-33/h1-6,8,10,13,15,22-23,27,30,33H,7,9,11-12,14H2,(H2,26,32)(H,28,31)/t22?,23-/m0/s1
InChIKeyXJLDADXVAUNZAZ-WCSIJFPASA-N
XLogP2.06
TPSA131.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(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-[(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-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
(E)-N-hydroxy-3-[1-[2-(2-hydroxyethoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614458
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-[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
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 58613667
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
(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
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
(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
4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 76838363

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]-(2-hydroxyethyl)amino]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CCO)C1CCc2cc(C=CC(=O)NO)ccc21.
What is the InChIKey of (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?
The InChIKey is XJLDADXVAUNZAZ-WCSIJFPASA-N. The full InChI is InChI=1S/C25H28N4O4/c26-25(32)23(14-18-15-27-21-4-2-1-3-19(18)21)29(11-12-30)22-9-7-17-13-16(5-8-20(17)22)6-10-24(31)28-33/h1-6,8,10,13,15,22-23,27,30,33H,7,9,11-12,14H2,(H2,26,32)(H,28,31)/t22?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.52 g/mol, XLogP of 2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 5 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]-(2-hydroxyethyl)amino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 91504461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).