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

C23H24N4O3 — CID 90862319

IUPAC(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCc2cc(C=CC(=O)NO)ccc21
InChIInChI=1S/C23H24N4O3/c24-23(29)21(12-16-13-25-19-4-2-1-3-17(16)19)26-20-9-7-15-11-14(5-8-18(15)20)6-10-22(28)27-30/h1-6,8,10-11,13,20-21,25-26,30H,7,9,12H2,(H2,24,29)(H,27,28)/t20?,21-/m0/s1
InChIKeyJYZDQBXLANFELV-LBAQZLPGSA-N
MW404.47 g/mol
LogP2.36
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)propanamide

(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide (PubChem CID 90862319) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 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)propanamide.

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)propanamide
PubChem CID90862319
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCc2cc(C=CC(=O)NO)ccc21
InChIInChI=1S/C23H24N4O3/c24-23(29)21(12-16-13-25-19-4-2-1-3-17(16)19)26-20-9-7-15-11-14(5-8-18(15)20)6-10-22(28)27-30/h1-6,8,10-11,13,20-21,25-26,30H,7,9,12H2,(H2,24,29)(H,27,28)/t20?,21-/m0/s1
InChIKeyJYZDQBXLANFELV-LBAQZLPGSA-N
XLogP2.36
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.36
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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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)propanamide?
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)propanamide (CID 90862319) is (2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]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]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]amino]-3-(1H-indol-3-yl)propanamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCc2cc(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]amino]-3-(1H-indol-3-yl)propanamide?
The InChIKey is JYZDQBXLANFELV-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-23(29)21(12-16-13-25-19-4-2-1-3-17(16)19)26-20-9-7-15-11-14(5-8-18(15)20)6-10-22(28)27-30/h1-6,8,10-11,13,20-21,25-26,30H,7,9,12H2,(H2,24,29)(H,27,28)/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)propanamide?
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 404.47 g/mol, XLogP of 2.36, 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)propanamide is sourced from PubChem (CID 90862319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).