3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide

C22H24N8O2 — CID 137042935

About 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide

3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide (PubChem CID 137042935) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide
• PubChem CID: 137042935
• Molecular Formula: C22H24N8O2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.20
• IUPAC Name: 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide
• SMILES: [H]/N=C/C1=C(N)c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c2C1(C)C
• InChI: InChI=1S/C22H24N8O2/c1-22(2)14(8-23)17(24)18-16(22)13-7-11(3-4-15(13)28-18)20(31)27-12-5-6-30(9-12)21(32)19-25-10-26-29-19/h3-4,7-8,10,12,23,28H,5-6,9,24H2,1-2H3,(H,27,31)(H,25,26,29)/b23-8+
• InChIKey: NLPQQVNPFHEVIH-LIMNOBDPSA-N
• XLogP: 1.54
• TPSA: 156.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide?

The IUPAC name of 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide (CID 137042935) is 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide.

What is the SMILES notation for 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide?

The canonical SMILES for 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide is [H]/N=C/C1=C(N)c2[nH]c3ccc(C(=O)NC4CCN(C(=O)c5ncn[nH]5)C4)cc3c2C1(C)C.

What is the InChIKey of 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide?

The InChIKey is NLPQQVNPFHEVIH-LIMNOBDPSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-22(2)14(8-23)17(24)18-16(22)13-7-11(3-4-15(13)28-18)20(31)27-12-5-6-30(9-12)21(32)19-25-10-26-29-19/h3-4,7-8,10,12,23,28H,5-6,9,24H2,1-2H3,(H,27,31)(H,25,26,29)/b23-8+.

What are the key properties of 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide?

3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide has a molecular weight of 432.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-methanimidoyl-1,1-dimethyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]-4H-cyclopenta[b]indole-7-carboxamide is sourced from PubChem (CID 137042935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).