3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C33H37N5O3 — CID 76838816

About 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838816) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838816
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: CCNC(=O)NCc1ccc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1
• InChI: InChI=1S/C33H37N5O3/c1-2-34-33(40)36-20-24-7-9-25(10-8-24)22-38(18-17-27-21-35-30-6-4-3-5-28(27)30)31-15-13-26-19-23(11-14-29(26)31)12-16-32(39)37-41/h3-12,14,16,19,21,31,35,41H,2,13,15,17-18,20,22H2,1H3,(H,37,39)(H2,34,36,40)
• InChIKey: IPFVNYOVPIAMGO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 109.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838816) is 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is CCNC(=O)NCc1ccc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1.

What is the InChIKey of 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The InChIKey is IPFVNYOVPIAMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-2-34-33(40)36-20-24-7-9-25(10-8-24)22-38(18-17-27-21-35-30-6-4-3-5-28(27)30)31-15-13-26-19-23(11-14-29(26)31)12-16-32(39)37-41/h3-12,14,16,19,21,31,35,41H,2,13,15,17-18,20,22H2,1H3,(H,37,39)(H2,34,36,40).

What are the key properties of 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 551.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[(ethylcarbamoylamino)methyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).