(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C35H41N5O4S — CID 142958278

About (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 142958278) has the molecular formula C35H41N5O4S and a molecular weight of 627.81 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
• PubChem CID: 142958278
• Molecular Formula: C35H41N5O4S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.29
• IUPAC Name: (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(S(=O)NCCN2CCOCC2)cc1)NO
• InChI: InChI=1S/C35H41N5O4S/c41-35(38-42)14-8-26-7-12-32-28(23-26)9-13-34(32)40(17-15-29-24-36-33-4-2-1-3-31(29)33)25-27-5-10-30(11-6-27)45(43)37-16-18-39-19-21-44-22-20-39/h1-8,10-12,14,23-24,34,36-37,42H,9,13,15-22,25H2,(H,38,41)/b14-8+
• InChIKey: MFZQJFBNBWLIPM-RIYZIHGNSA-N
• XLogP: 4.36
• TPSA: 109.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 142958278) is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1ccc(S(=O)NCCN2CCOCC2)cc1)NO.

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

The InChIKey is MFZQJFBNBWLIPM-RIYZIHGNSA-N. The full InChI is InChI=1S/C35H41N5O4S/c41-35(38-42)14-8-26-7-12-32-28(23-26)9-13-34(32)40(17-15-29-24-36-33-4-2-1-3-31(29)33)25-27-5-10-30(11-6-27)45(43)37-16-18-39-19-21-44-22-20-39/h1-8,10-12,14,23-24,34,36-37,42H,9,13,15-22,25H2,(H,38,41)/b14-8+.

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

(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 627.81 g/mol, XLogP of 4.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[[4-(2-morpholin-4-ylethylsulfinamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 142958278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).