5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C40H46ClN5O4 — CID 162350067

About 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 162350067) has the molecular formula C40H46ClN5O4 and a molecular weight of 696.29 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 162350067
• Molecular Formula: C40H46ClN5O4
• Molecular Weight: 696.29 g/mol
• Exact Mass: 695.32
• IUPAC Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
• InChI: InChI=1S/C40H46ClN5O4/c1-28-31(27-50-40-21-39(32(20-37(40)41)25-43-12-18-47)49-26-30-19-29(22-42)23-44-24-30)5-2-6-34(28)35-7-3-8-38-36(35)11-17-46(38)14-4-13-45-15-9-33(48)10-16-45/h2-3,5-8,19-21,23-24,33,43,47-48H,4,9-18,25-27H2,1H3
• InChIKey: YLGRDOJRZBIPJN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.29
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 162350067) is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1.

What is the InChIKey of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is YLGRDOJRZBIPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN5O4/c1-28-31(27-50-40-21-39(32(20-37(40)41)25-43-12-18-47)49-26-30-19-29(22-42)23-44-24-30)5-2-6-34(28)35-7-3-8-38-36(35)11-17-46(38)14-4-13-45-15-9-33(48)10-16-45/h2-3,5-8,19-21,23-24,33,43,47-48H,4,9-18,25-27H2,1H3.

What are the key properties of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 696.29 g/mol, XLogP of 6.03, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162350067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).