methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C33H37N3O5S — CID 76838590

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

methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838590) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 76838590
• Molecular Formula: C33H37N3O5S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.25
• IUPAC Name: methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(OCCN(C)C)cc1
• InChI: InChI=1S/C33H37N3O5S/c1-35(2)20-21-41-27-11-13-28(14-12-27)42(38,39)36(19-18-26-23-34-31-7-5-4-6-29(26)31)32-16-10-25-22-24(8-15-30(25)32)9-17-33(37)40-3/h4-9,11-15,17,22-23,32,34H,10,16,18-21H2,1-3H3
• InChIKey: CWDIPIVLBFADBX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 91.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838590) is methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(OCCN(C)C)cc1.

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

The InChIKey is CWDIPIVLBFADBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-35(2)20-21-41-27-11-13-28(14-12-27)42(38,39)36(19-18-26-23-34-31-7-5-4-6-29(26)31)32-16-10-25-22-24(8-15-30(25)32)9-17-33(37)40-3/h4-9,11-15,17,22-23,32,34H,10,16,18-21H2,1-3H3.

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

methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 587.74 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).