N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide

C29H28FN3O4 — CID 163662866

About N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide

N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide (PubChem CID 163662866) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
• PubChem CID: 163662866
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
• SMILES: COc1cccc2[nH]c(C(=O)CC(CC3CC3)C(=O)NC(C#N)CC3C(=O)Cc4c(F)cccc43)cc12
• InChI: InChI=1S/C29H28FN3O4/c1-37-28-7-3-6-24-22(28)13-25(33-24)27(35)11-17(10-16-8-9-16)29(36)32-18(15-31)12-21-19-4-2-5-23(30)20(19)14-26(21)34/h2-7,13,16-18,21,33H,8-12,14H2,1H3,(H,32,36)
• InChIKey: IVWFQEOIYOVJBH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 112.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

The IUPAC name of N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide (CID 163662866) is N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide.

What is the SMILES notation for N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

The canonical SMILES for N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide is COc1cccc2[nH]c(C(=O)CC(CC3CC3)C(=O)NC(C#N)CC3C(=O)Cc4c(F)cccc43)cc12.

What is the InChIKey of N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

The InChIKey is IVWFQEOIYOVJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-37-28-7-3-6-24-22(28)13-25(33-24)27(35)11-17(10-16-8-9-16)29(36)32-18(15-31)12-21-19-4-2-5-23(30)20(19)14-26(21)34/h2-7,13,16-18,21,33H,8-12,14H2,1H3,(H,32,36).

What are the key properties of N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 501.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(4-fluoro-2-oxo-1,3-dihydroinden-1-yl)ethyl]-2-(cyclopropylmethyl)-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 163662866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).