N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

C36H45N5O4 — CID 58723929

About N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (PubChem CID 58723929) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• PubChem CID: 58723929
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• SMILES: COCCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C36H45N5O4/c1-25(30-23-37-31-13-9-8-12-29(30)31)34(39-36(43)41-18-16-28(17-19-41)27-10-6-5-7-11-27)35(42)38-32-22-26(24-40(2)3)14-15-33(32)45-21-20-44-4/h5-15,22-23,25,28,34,37H,16-21,24H2,1-4H3,(H,38,42)(H,39,43)/t25-,34+/m0/s1
• InChIKey: HFTNUERYIZXRDT-WNSROMTISA-N
• XLogP: 5.95
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (CID 58723929) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is COCCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(c2ccccc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

The InChIKey is HFTNUERYIZXRDT-WNSROMTISA-N. The full InChI is InChI=1S/C36H45N5O4/c1-25(30-23-37-31-13-9-8-12-29(30)31)34(39-36(43)41-18-16-28(17-19-41)27-10-6-5-7-11-27)35(42)38-32-22-26(24-40(2)3)14-15-33(32)45-21-20-44-4/h5-15,22-23,25,28,34,37H,16-21,24H2,1-4H3,(H,38,42)(H,39,43)/t25-,34+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide?

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 611.79 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(2-methoxyethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 58723929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).