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

C33H38FN5O3 — CID 58723675

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

N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (PubChem CID 58723675) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
• PubChem CID: 58723675
• Molecular Formula: C33H38FN5O3
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.30
• IUPAC Name: N-[1-[4-[(dimethylamino)methyl]anilino]-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)Nc1ccc(CN(C)C)cc1
• InChI: InChI=1S/C33H38FN5O3/c1-22(29-20-35-30-7-5-4-6-28(29)30)31(32(40)36-25-12-8-23(9-13-25)21-38(2)3)37-33(41)39-18-16-27(17-19-39)42-26-14-10-24(34)11-15-26/h4-15,20,22,27,31,35H,16-19,21H2,1-3H3,(H,36,40)(H,37,41)
• InChIKey: SKVUVBUKPAGQME-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide (CID 58723675) is N-[1-[4-[(dimethylamino)methyl]anilino]-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]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide?

The canonical SMILES for N-[1-[4-[(dimethylamino)methyl]anilino]-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)Nc1ccc(CN(C)C)cc1.

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

The InChIKey is SKVUVBUKPAGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-22(29-20-35-30-7-5-4-6-28(29)30)31(32(40)36-25-12-8-23(9-13-25)21-38(2)3)37-33(41)39-18-16-27(17-19-39)42-26-14-10-24(34)11-15-26/h4-15,20,22,27,31,35H,16-19,21H2,1-3H3,(H,36,40)(H,37,41).

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

N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 58723675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).