1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea

C25H28Cl2N4O — CID 112831796

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea (PubChem CID 112831796) has the molecular formula C25H28Cl2N4O and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea
• PubChem CID: 112831796
• Molecular Formula: C25H28Cl2N4O
• Molecular Weight: 471.43 g/mol
• Exact Mass: 470.16
• IUPAC Name: 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea
• SMILES: O=C(NCC1CCN(C2CC2)C1)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
• InChI: InChI=1S/C25H28Cl2N4O/c26-17-5-8-19(23(27)11-17)21(22-13-28-24-4-2-1-3-20(22)24)14-30-25(32)29-12-16-9-10-31(15-16)18-6-7-18/h1-5,8,11,13,16,18,21,28H,6-7,9-10,12,14-15H2,(H2,29,30,32)
• InChIKey: YLMKTQUUWWTXBW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 60.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea?

The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea (CID 112831796) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea.

What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea?

The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea is O=C(NCC1CCN(C2CC2)C1)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12.

What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea?

The InChIKey is YLMKTQUUWWTXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O/c26-17-5-8-19(23(27)11-17)21(22-13-28-24-4-2-1-3-20(22)24)14-30-25(32)29-12-16-9-10-31(15-16)18-6-7-18/h1-5,8,11,13,16,18,21,28H,6-7,9-10,12,14-15H2,(H2,29,30,32).

What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea?

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 471.43 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 112831796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).