(2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide

C20H21N3O4 — CID 95049805

About (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 95049805) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide
• PubChem CID: 95049805
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide
• SMILES: NC(=O)[C@@H]1Cc2ccccc2N1CC(=O)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C20H21N3O4/c21-20(25)16-9-13-5-1-2-6-15(13)23(16)11-19(24)22-10-14-12-26-17-7-3-4-8-18(17)27-14/h1-8,14,16H,9-12H2,(H2,21,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: ICVBEFZEZDPUAX-HOCLYGCPSA-N
• XLogP: 0.86
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide (CID 95049805) is (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide is NC(=O)[C@@H]1Cc2ccccc2N1CC(=O)NC[C@H]1COc2ccccc2O1.

What is the InChIKey of (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide?

The InChIKey is ICVBEFZEZDPUAX-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-20(25)16-9-13-5-1-2-6-15(13)23(16)11-19(24)22-10-14-12-26-17-7-3-4-8-18(17)27-14/h1-8,14,16H,9-12H2,(H2,21,25)(H,22,24)/t14-,16-/m0/s1.

What are the key properties of (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide?

(2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 95049805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).