1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea

C25H33N5O — CID 91074609

About 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea

1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea (PubChem CID 91074609) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea
• PubChem CID: 91074609
• Molecular Formula: C25H33N5O
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.27
• IUPAC Name: 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea
• SMILES: CC1CCCN(c2ccc(NC(=O)Nc3ccc4c(ccn4CCN(C)C)c3)cc2)C1
• InChI: InChI=1S/C25H33N5O/c1-19-5-4-13-30(18-19)23-9-6-21(7-10-23)26-25(31)27-22-8-11-24-20(17-22)12-14-29(24)16-15-28(2)3/h6-12,14,17,19H,4-5,13,15-16,18H2,1-3H3,(H2,26,27,31)
• InChIKey: VTIMTVLGZTWRRW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 52.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea?

The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea (CID 91074609) is 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea?

The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea is CC1CCCN(c2ccc(NC(=O)Nc3ccc4c(ccn4CCN(C)C)c3)cc2)C1.

What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea?

The InChIKey is VTIMTVLGZTWRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-19-5-4-13-30(18-19)23-9-6-21(7-10-23)26-25(31)27-22-8-11-24-20(17-22)12-14-29(24)16-15-28(2)3/h6-12,14,17,19H,4-5,13,15-16,18H2,1-3H3,(H2,26,27,31).

What are the key properties of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea?

1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 419.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(3-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 91074609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).