N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

C35H41N5O3 — CID 58723991

About N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide

N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (PubChem CID 58723991) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• PubChem CID: 58723991
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cccc(CN2CCOCC2)c1
• InChI: InChI=1S/C35H41N5O3/c1-25(31-23-36-32-13-6-5-12-30(31)32)33(38-35(42)40-16-14-28(15-17-40)27-9-3-2-4-10-27)34(41)37-29-11-7-8-26(22-29)24-39-18-20-43-21-19-39/h2-13,22-23,25,28,33,36H,14-21,24H2,1H3,(H,37,41)(H,38,42)/t25-,33+/m0/s1
• InChIKey: ZONGYCXFQWPCQJ-OGVWKLGRSA-N
• XLogP: 5.70
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide (CID 58723991) is N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide.

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

The canonical SMILES for N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)Nc1cccc(CN2CCOCC2)c1.

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

The InChIKey is ZONGYCXFQWPCQJ-OGVWKLGRSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-25(31-23-36-32-13-6-5-12-30(31)32)33(38-35(42)40-16-14-28(15-17-40)27-9-3-2-4-10-27)34(41)37-29-11-7-8-26(22-29)24-39-18-20-43-21-19-39/h2-13,22-23,25,28,33,36H,14-21,24H2,1H3,(H,37,41)(H,38,42)/t25-,33+/m0/s1.

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

N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-(1H-indol-3-yl)-1-[3-(morpholin-4-ylmethyl)anilino]-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 58723991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).