N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide

C31H30FN3O2S — CID 40901954

About N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide

N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 40901954) has the molecular formula C31H30FN3O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 40901954
• Molecular Formula: C31H30FN3O2S
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• SMILES: O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)CCN1CCc2ccccc21
• InChI: InChI=1S/C31H30FN3O2S/c32-26-14-12-25(13-15-26)30(31(37)33-21-23-7-2-1-3-8-23)35(22-27-10-6-20-38-27)29(36)17-19-34-18-16-24-9-4-5-11-28(24)34/h1-15,20,30H,16-19,21-22H2,(H,33,37)/t30-/m1/s1
• InChIKey: DYJYQVFQIHCXBL-SSEXGKCCSA-N
• XLogP: 5.73
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 40901954) is N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide is O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)CCN1CCc2ccccc21.

What is the InChIKey of N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is DYJYQVFQIHCXBL-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H30FN3O2S/c32-26-14-12-25(13-15-26)30(31(37)33-21-23-7-2-1-3-8-23)35(22-27-10-6-20-38-27)29(36)17-19-34-18-16-24-9-4-5-11-28(24)34/h1-15,20,30H,16-19,21-22H2,(H,33,37)/t30-/m1/s1.

What are the key properties of N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?

N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 527.67 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-(2,3-dihydroindol-1-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 40901954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).