propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C34H40N6O4 — CID 148884805

About propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 148884805) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 148884805
• Molecular Formula: C34H40N6O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.31
• IUPAC Name: propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c2c(c1N(C)CCN(C)C)CCO2
• InChI: InChI=1S/C34H40N6O4/c1-8-30(41)36-27-17-22(33-24(13-16-43-33)32(27)39(6)15-14-38(4)5)18-29-35-19-25(34(42)44-21(2)3)31(37-29)26-20-40(7)28-12-10-9-11-23(26)28/h8-12,17,19-21H,1,13-16,18H2,2-7H3,(H,36,41)
• InChIKey: PDTSNCXWTKUHCN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 148884805) is propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c2c(c1N(C)CCN(C)C)CCO2.

What is the InChIKey of propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is PDTSNCXWTKUHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-8-30(41)36-27-17-22(33-24(13-16-43-33)32(27)39(6)15-14-38(4)5)18-29-35-19-25(34(42)44-21(2)3)31(37-29)26-20-40(7)28-12-10-9-11-23(26)28/h8-12,17,19-21H,1,13-16,18H2,2-7H3,(H,36,41).

What are the key properties of propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2,3-dihydro-1-benzofuran-7-yl]methyl]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 148884805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).