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

C27H33N5O3 — CID 76838592

About 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

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 (PubChem CID 76838592) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 76838592
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 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
• SMILES: CN(C)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC1CCc2cc(C=CC(=O)NO)ccc21
• InChI: InChI=1S/C27H33N5O3/c1-32(2)14-13-28-27(34)25(16-20-17-29-23-6-4-3-5-21(20)23)30-24-11-9-19-15-18(7-10-22(19)24)8-12-26(33)31-35/h3-8,10,12,15,17,24-25,29-30,35H,9,11,13-14,16H2,1-2H3,(H,28,34)(H,31,33)
• InChIKey: JPCWJUZCBPCBML-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 109.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC1CCc2cc(C=CC(=O)NO)ccc21.

What is the InChIKey of 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?

The InChIKey is JPCWJUZCBPCBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-32(2)14-13-28-27(34)25(16-20-17-29-23-6-4-3-5-21(20)23)30-24-11-9-19-15-18(7-10-22(19)24)8-12-26(33)31-35/h3-8,10,12,15,17,24-25,29-30,35H,9,11,13-14,16H2,1-2H3,(H,28,34)(H,31,33).

What are the key properties of 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?

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 has a molecular weight of 475.59 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 76838592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).