[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate

C30H33N7O7 — CID 89244659

About [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate

[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate (PubChem CID 89244659) has the molecular formula C30H33N7O7 and a molecular weight of 603.64 g/mol. Its IUPAC name is [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

• Compound Name: [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate
• PubChem CID: 89244659
• Molecular Formula: C30H33N7O7
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.24
• IUPAC Name: [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate
• SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOC(=O)Nc2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2)cc1
• InChI: InChI=1S/C30H33N7O7/c1-18-21(22-4-2-3-5-23(22)33-18)12-13-31-15-20-8-6-19(7-9-20)10-11-26(40)36-44-30(42)35-28-32-17-37(29(41)34-28)27-14-24(39)25(16-38)43-27/h2-11,17,24-25,27,31,33,38-39H,12-16H2,1H3,(H,36,40)(H,34,35,41,42)/b11-10+/t24-,25+,27+/m0/s1
• InChIKey: XOSRDIACIALTRA-WUBBLUHPSA-N
• XLogP: 1.69
• TPSA: 192.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?

The IUPAC name of [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate (CID 89244659) is [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate.

What is the SMILES notation for [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?

The canonical SMILES for [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate is Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOC(=O)Nc2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2)cc1.

What is the InChIKey of [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?

The InChIKey is XOSRDIACIALTRA-WUBBLUHPSA-N. The full InChI is InChI=1S/C30H33N7O7/c1-18-21(22-4-2-3-5-23(22)33-18)12-13-31-15-20-8-6-19(7-9-20)10-11-26(40)36-44-30(42)35-28-32-17-37(29(41)34-28)27-14-24(39)25(16-38)43-27/h2-11,17,24-25,27,31,33,38-39H,12-16H2,1H3,(H,36,40)(H,34,35,41,42)/b11-10+/t24-,25+,27+/m0/s1.

What are the key properties of [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate?

[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate has a molecular weight of 603.64 g/mol, XLogP of 1.69, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino] N-[5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 89244659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).