N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide

C29H30N4O3 — CID 58867393

About N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide (PubChem CID 58867393) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide
• PubChem CID: 58867393
• Molecular Formula: C29H30N4O3
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.23
• IUPAC Name: N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide
• SMILES: CC(=O)N(C)C1CCN(c2ccc(NC(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)cc2)C1
• InChI: InChI=1S/C29H30N4O3/c1-20(34)32(2)25-14-15-33(18-25)24-10-8-23(9-11-24)30-29(35)28-17-22-16-26(12-13-27(22)31-28)36-19-21-6-4-3-5-7-21/h3-13,16-17,25,31H,14-15,18-19H2,1-2H3,(H,30,35)
• InChIKey: ZBGCHOYDBHBGNI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide (CID 58867393) is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide is CC(=O)N(C)C1CCN(c2ccc(NC(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)cc2)C1.

What is the InChIKey of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide?

The InChIKey is ZBGCHOYDBHBGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-20(34)32(2)25-14-15-33(18-25)24-10-8-23(9-11-24)30-29(35)28-17-22-16-26(12-13-27(22)31-28)36-19-21-6-4-3-5-7-21/h3-13,16-17,25,31H,14-15,18-19H2,1-2H3,(H,30,35).

What are the key properties of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide?

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 58867393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).