3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide

C28H30N4O2 — CID 135618663

About 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide

3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide (PubChem CID 135618663) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide
• PubChem CID: 135618663
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide
• SMILES: CCCNC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c2c1
• InChI: InChI=1S/C28H30N4O2/c1-4-16-29-27(33)21-12-15-24-23(17-21)25(28(34)31-24)26(20-8-6-5-7-9-20)30-22-13-10-19(11-14-22)18-32(2)3/h5-15,17,31,34H,4,16,18H2,1-3H3,(H,29,33)/b30-26+
• InChIKey: CREFBUSRAYTMKB-URGPHPNLSA-N
• XLogP: 5.24
• TPSA: 80.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide?

The IUPAC name of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide (CID 135618663) is 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide?

The canonical SMILES for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide is CCCNC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c2c1.

What is the InChIKey of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide?

The InChIKey is CREFBUSRAYTMKB-URGPHPNLSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-4-16-29-27(33)21-12-15-24-23(17-21)25(28(34)31-24)26(20-8-6-5-7-9-20)30-22-13-10-19(11-14-22)18-32(2)3/h5-15,17,31,34H,4,16,18H2,1-3H3,(H,29,33)/b30-26+.

What are the key properties of 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide?

3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-propyl-1H-indole-5-carboxamide is sourced from PubChem (CID 135618663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).