2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide

C37H47N7O2 — CID 10304554

About 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide

2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (PubChem CID 10304554) has the molecular formula C37H47N7O2 and a molecular weight of 621.83 g/mol. Its IUPAC name is 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
• PubChem CID: 10304554
• Molecular Formula: C37H47N7O2
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.38
• IUPAC Name: 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
• SMILES: CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CC/N=C(\NC(N)=O)N3CCC(c4ccncc4)C3)c2c1
• InChI: InChI=1S/C37H47N7O2/c1-7-43(8-2)34(45)37(5,6)29-9-10-32-31(22-29)30(33(41-32)28-20-24(3)19-25(4)21-28)13-17-40-36(42-35(38)46)44-18-14-27(23-44)26-11-15-39-16-12-26/h9-12,15-16,19-22,27,41H,7-8,13-14,17-18,23H2,1-6H3,(H3,38,40,42,46)
• InChIKey: DKUIBKOSEJPSQD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 119.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

The IUPAC name of 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide (CID 10304554) is 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide.

What is the SMILES notation for 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

The canonical SMILES for 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CC/N=C(\NC(N)=O)N3CCC(c4ccncc4)C3)c2c1.

What is the InChIKey of 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

The InChIKey is DKUIBKOSEJPSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O2/c1-7-43(8-2)34(45)37(5,6)29-9-10-32-31(22-29)30(33(41-32)28-20-24(3)19-25(4)21-28)13-17-40-36(42-35(38)46)44-18-14-27(23-44)26-11-15-39-16-12-26/h9-12,15-16,19-22,27,41H,7-8,13-14,17-18,23H2,1-6H3,(H3,38,40,42,46).

What are the key properties of 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide?

2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide has a molecular weight of 621.83 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(carbamoylamino)-(3-pyridin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide is sourced from PubChem (CID 10304554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).