3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide

C22H21FN4O3 — CID 71826995

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (PubChem CID 71826995) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
• PubChem CID: 71826995
• Molecular Formula: C22H21FN4O3
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.16
• IUPAC Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
• SMILES: O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(F)cc12
• InChI: InChI=1S/C22H21FN4O3/c23-14-5-6-17-16(11-14)13(12-25-17)9-10-24-20(28)8-7-19-22(30)26-18-4-2-1-3-15(18)21(29)27-19/h1-6,11-12,19,25H,7-10H2,(H,24,28)(H,26,30)(H,27,29)/t19-/m0/s1
• InChIKey: BYMMWTQTSQHZPK-IBGZPJMESA-N
• XLogP: 2.50
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide (CID 71826995) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide.

What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(F)cc12.

What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

The InChIKey is BYMMWTQTSQHZPK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-14-5-6-17-16(11-14)13(12-25-17)9-10-24-20(28)8-7-19-22(30)26-18-4-2-1-3-15(18)21(29)27-19/h1-6,11-12,19,25H,7-10H2,(H,24,28)(H,26,30)(H,27,29)/t19-/m0/s1.

What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide?

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 408.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 71826995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).