N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

C25H28N8O4 — CID 3742438

About N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 3742438) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 3742438
• Molecular Formula: C25H28N8O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)NC1CCN(C(=O)c2cnccn2)C1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C25H28N8O4/c1-2-8-29-25(37)32-18-7-11-33(24(36)20-14-27-9-10-28-20)21(18)23(35)31-19(22(26)34)12-15-13-30-17-6-4-3-5-16(15)17/h2-6,9-10,13-14,18-19,21,30H,1,7-8,11-12H2,(H2,26,34)(H,31,35)(H2,29,32,37)
• InChIKey: CEXOQGRHMNVHKY-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 175.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide (CID 3742438) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is C=CCNC(=O)NC1CCN(C(=O)c2cnccn2)C1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is CEXOQGRHMNVHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c1-2-8-29-25(37)32-18-7-11-33(24(36)20-14-27-9-10-28-20)21(18)23(35)31-19(22(26)34)12-15-13-30-17-6-4-3-5-16(15)17/h2-6,9-10,13-14,18-19,21,30H,1,7-8,11-12H2,(H2,26,34)(H,31,35)(H2,29,32,37).

What are the key properties of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide?

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(prop-2-enylcarbamoylamino)-1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3742438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).