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

C36H42ClN3O3 — CID 58613804

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

methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613804) has the molecular formula C36H42ClN3O3 and a molecular weight of 600.20 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[[4-[2-(diethylamino)ethoxy]phenyl]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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 58613804
• Molecular Formula: C36H42ClN3O3
• Molecular Weight: 600.20 g/mol
• Exact Mass: 599.29
• IUPAC Name: methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CCN(CC)CCOc1ccc(CN(CCc2c[nH]c3cc(Cl)ccc23)C2CCc3cc(/C=C/C(=O)OC)ccc32)cc1
• InChI: InChI=1S/C36H42ClN3O3/c1-4-39(5-2)20-21-43-31-12-6-27(7-13-31)25-40(19-18-29-24-38-34-23-30(37)11-15-32(29)34)35-16-10-28-22-26(8-14-33(28)35)9-17-36(41)42-3/h6-9,11-15,17,22-24,35,38H,4-5,10,16,18-21,25H2,1-3H3/b17-9+
• InChIKey: KUBFCSKOHVFJAD-RQZCQDPDSA-N
• XLogP: 7.46
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.20
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[4-[2-(diethylamino)ethoxy]phenyl]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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613804) is methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[[4-[2-(diethylamino)ethoxy]phenyl]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-[[4-[2-(diethylamino)ethoxy]phenyl]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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCN(CC)CCOc1ccc(CN(CCc2c[nH]c3cc(Cl)ccc23)C2CCc3cc(/C=C/C(=O)OC)ccc32)cc1.

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

The InChIKey is KUBFCSKOHVFJAD-RQZCQDPDSA-N. The full InChI is InChI=1S/C36H42ClN3O3/c1-4-39(5-2)20-21-43-31-12-6-27(7-13-31)25-40(19-18-29-24-38-34-23-30(37)11-15-32(29)34)35-16-10-28-22-26(8-14-33(28)35)9-17-36(41)42-3/h6-9,11-15,17,22-24,35,38H,4-5,10,16,18-21,25H2,1-3H3/b17-9+.

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

methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 600.20 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).