4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide

C30H41N5O4 — CID 135069406

About 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide

4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 135069406) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• PubChem CID: 135069406
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• SMILES: COC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1(C(=O)NCCc2ccccc2)CCN(C)CC1)OC
• InChI: InChI=1S/C30H41N5O4/c1-35-17-14-30(15-18-35,29(37)31-16-13-22-9-5-4-6-10-22)34-26(28(36)33-21-27(38-2)39-3)19-23-20-32-25-12-8-7-11-24(23)25/h4-12,20,26-27,32,34H,13-19,21H2,1-3H3,(H,31,37)(H,33,36)/t26-/m0/s1
• InChIKey: JWFPQGJFOBISPR-SANMLTNESA-N
• XLogP: 2.23
• TPSA: 107.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide (CID 135069406) is 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide is COC(CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1(C(=O)NCCc2ccccc2)CCN(C)CC1)OC.

What is the InChIKey of 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide?

The InChIKey is JWFPQGJFOBISPR-SANMLTNESA-N. The full InChI is InChI=1S/C30H41N5O4/c1-35-17-14-30(15-18-35,29(37)31-16-13-22-9-5-4-6-10-22)34-26(28(36)33-21-27(38-2)39-3)19-23-20-32-25-12-8-7-11-24(23)25/h4-12,20,26-27,32,34H,13-19,21H2,1-3H3,(H,31,37)(H,33,36)/t26-/m0/s1.

What are the key properties of 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide?

4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-(2,2-dimethoxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 135069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).