N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide

C34H40FN5O3 — CID 58724072

About N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide

N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (PubChem CID 58724072) has the molecular formula C34H40FN5O3 and a molecular weight of 585.72 g/mol. Its IUPAC name is N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• PubChem CID: 58724072
• Molecular Formula: C34H40FN5O3
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.31
• IUPAC Name: N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• SMILES: CC(c1c[nH]c2ccccc12)C(NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)C(=O)N(C)c1ccc(CN(C)C)cc1
• InChI: InChI=1S/C34H40FN5O3/c1-23(30-21-36-31-8-6-5-7-29(30)31)32(33(41)39(4)26-13-9-24(10-14-26)22-38(2)3)37-34(42)40-19-17-28(18-20-40)43-27-15-11-25(35)12-16-27/h5-16,21,23,28,32,36H,17-20,22H2,1-4H3,(H,37,42)
• InChIKey: RQHUYWBXBHJUEK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The IUPAC name of N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (CID 58724072) is N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The canonical SMILES for N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is CC(c1c[nH]c2ccccc12)C(NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)C(=O)N(C)c1ccc(CN(C)C)cc1.

What is the InChIKey of N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The InChIKey is RQHUYWBXBHJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O3/c1-23(30-21-36-31-8-6-5-7-29(30)31)32(33(41)39(4)26-13-9-24(10-14-26)22-38(2)3)37-34(42)40-19-17-28(18-20-40)43-27-15-11-25(35)12-16-27/h5-16,21,23,28,32,36H,17-20,22H2,1-4H3,(H,37,42).

What are the key properties of N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide has a molecular weight of 585.72 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 58724072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).