N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide

C29H32FN7O6 — CID 137122962

About N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide

N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide (PubChem CID 137122962) has the molecular formula C29H32FN7O6 and a molecular weight of 593.62 g/mol. Its IUPAC name is N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
• PubChem CID: 137122962
• Molecular Formula: C29H32FN7O6
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.24
• IUPAC Name: N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)CCn2cc(F)c(=O)[nH]c2=O)c1
• InChI: InChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26(31)37(28(32)42)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)33-29(36)43/h4-6,8,12-16,31,38-39H,7,9-11H2,1-3H3,(H2,32,42)(H,33,41,43)/b31-26+
• InChIKey: CSRJLMUFANPKHV-GKPLWNPISA-N
• XLogP: 2.62
• TPSA: 190.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

The IUPAC name of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide (CID 137122962) is N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide.

What is the SMILES notation for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

The canonical SMILES for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)CCn2cc(F)c(=O)[nH]c2=O)c1.

What is the InChIKey of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

The InChIKey is CSRJLMUFANPKHV-GKPLWNPISA-N. The full InChI is InChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26(31)37(28(32)42)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)33-29(36)43/h4-6,8,12-16,31,38-39H,7,9-11H2,1-3H3,(H2,32,42)(H,33,41,43)/b31-26+.

What are the key properties of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide?

N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide has a molecular weight of 593.62 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 137122962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).