methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C28H29ClN4O2 — CID 58614170

About methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614170) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 58614170
• Molecular Formula: C28H29ClN4O2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.20
• IUPAC Name: methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(Cl)ccc12)Cc1cn[nH]c1C
• InChI: InChI=1S/C28H29ClN4O2/c1-18-22(16-31-32-18)17-33(12-11-21-15-30-26-14-23(29)6-8-24(21)26)27-9-5-20-13-19(3-7-25(20)27)4-10-28(34)35-2/h3-4,6-8,10,13-16,27,30H,5,9,11-12,17H2,1-2H3,(H,31,32)/b10-4+
• InChIKey: BWLHEZVKIVWGDC-ONNFQVAWSA-N
• XLogP: 5.77
• TPSA: 74.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614170) is methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(Cl)ccc12)Cc1cn[nH]c1C.

What is the InChIKey of methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is BWLHEZVKIVWGDC-ONNFQVAWSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-18-22(16-31-32-18)17-33(12-11-21-15-30-26-14-23(29)6-8-24(21)26)27-9-5-20-13-19(3-7-25(20)27)4-10-28(34)35-2/h3-4,6-8,10,13-16,27,30H,5,9,11-12,17H2,1-2H3,(H,31,32)/b10-4+.

What are the key properties of methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 489.02 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).