(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide

C31H33N3O4 — CID 172614154

About (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide

(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 172614154) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 172614154
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1cc(C(=O)N2Cc3cccc(N(C(=O)/C=C/CN(C)C)C4Cc5ccccc5C4)c3C2)c(O)cc1O
• InChI: InChI=1S/C31H33N3O4/c1-20-14-25(29(36)17-28(20)35)31(38)33-18-23-10-6-11-27(26(23)19-33)34(30(37)12-7-13-32(2)3)24-15-21-8-4-5-9-22(21)16-24/h4-12,14,17,24,35-36H,13,15-16,18-19H2,1-3H3/b12-7+
• InChIKey: CRGVVOQTFNHHBS-KPKJPENVSA-N
• XLogP: 4.18
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
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 (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide (CID 172614154) is (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide is Cc1cc(C(=O)N2Cc3cccc(N(C(=O)/C=C/CN(C)C)C4Cc5ccccc5C4)c3C2)c(O)cc1O.

What is the InChIKey of (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is CRGVVOQTFNHHBS-KPKJPENVSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-20-14-25(29(36)17-28(20)35)31(38)33-18-23-10-6-11-27(26(23)19-33)34(30(37)12-7-13-32(2)3)24-15-21-8-4-5-9-22(21)16-24/h4-12,14,17,24,35-36H,13,15-16,18-19H2,1-3H3/b12-7+.

What are the key properties of (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 511.62 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 172614154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).