2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal

C44H57N14O3+ — CID 158697974

About 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal

2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal (PubChem CID 158697974) has the molecular formula C44H57N14O3+ and a molecular weight of 830.03 g/mol. Its IUPAC name is 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal.

Molecular Properties

• Compound Name: 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal
• PubChem CID: 158697974
• Molecular Formula: C44H57N14O3+
• Molecular Weight: 830.03 g/mol
• Exact Mass: 829.47
• IUPAC Name: 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal
• SMILES: CC[C@H](C)C(=O)C=O.CC[C@H](C)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.NC(N)=NCCCc1nc(-c2c[nH]c3ccccc23)cnc1N.[H+]
• InChI: InChI=1S/C22H27N7O.C16H19N7.C6H10O2/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24;17-15-13(6-3-7-20-16(18)19)23-14(9-22-15)11-8-21-12-5-2-1-4-10(11)12;1-3-5(2)6(8)4-7/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25);1-2,4-5,8-9,21H,3,6-7H2,(H2,17,22)(H4,18,19,20);4-5H,3H2,1-2H3/p+1/t13-;;5-/m0.0/s1
• InChIKey: DDHZLEOHAUQZFE-WDXSOXSKSA-O
• XLogP: 5.63
• TPSA: 296.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.03
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal?

The IUPAC name of 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal (CID 158697974) is 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal.

What is the SMILES notation for 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal?

The canonical SMILES for 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal is CC[C@H](C)C(=O)C=O.CC[C@H](C)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.NC(N)=NCCCc1nc(-c2c[nH]c3ccccc23)cnc1N.[H+].

What is the InChIKey of 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal?

The InChIKey is DDHZLEOHAUQZFE-WDXSOXSKSA-O. The full InChI is InChI=1S/C22H27N7O.C16H19N7.C6H10O2/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24;17-15-13(6-3-7-20-16(18)19)23-14(9-22-15)11-8-21-12-5-2-1-4-10(11)12;1-3-5(2)6(8)4-7/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25);1-2,4-5,8-9,21H,3,6-7H2,(H2,17,22)(H4,18,19,20);4-5H,3H2,1-2H3/p+1/t13-;;5-/m0.0/s1.

What are the key properties of 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal?

2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal has a molecular weight of 830.03 g/mol, XLogP of 5.63, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-amino-6-(1H-indol-3-yl)pyrazin-2-yl]propyl]guanidine;2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine;hydron;(3S)-3-methyl-2-oxopentanal is sourced from PubChem (CID 158697974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).