(2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide

C20H19ClN2O4 — CID 51129098

About (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 51129098) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide
• PubChem CID: 51129098
• Molecular Formula: C20H19ClN2O4
• Molecular Weight: 386.84 g/mol
• Exact Mass: 386.10
• IUPAC Name: (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide
• SMILES: NC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C20H19ClN2O4/c21-14-8-12(9-17-19(14)27-7-3-6-26-17)10-18(24)23-15-5-2-1-4-13(15)11-16(23)20(22)25/h1-2,4-5,8-9,16H,3,6-7,10-11H2,(H2,22,25)/t16-/m0/s1
• InChIKey: FXKINOUBWQSRLG-INIZCTEOSA-N
• XLogP: 2.49
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.84
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide (CID 51129098) is (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide is NC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cc1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide?

The InChIKey is FXKINOUBWQSRLG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-14-8-12(9-17-19(14)27-7-3-6-26-17)10-18(24)23-15-5-2-1-4-13(15)11-16(23)20(22)25/h1-2,4-5,8-9,16H,3,6-7,10-11H2,(H2,22,25)/t16-/m0/s1.

What are the key properties of (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide?

(2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 51129098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).