5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene

C37H42ClFN4O4 — CID 145431476

About 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene

5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene (PubChem CID 145431476) has the molecular formula C37H42ClFN4O4 and a molecular weight of 661.22 g/mol. Its IUPAC name is 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene
• PubChem CID: 145431476
• Molecular Formula: C37H42ClFN4O4
• Molecular Weight: 661.22 g/mol
• Exact Mass: 660.29
• IUPAC Name: 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene
• SMILES: Fc1ccccc1-c1cccc2c1CCC2.N#Cc1cncc(COc2cc(O)c(Cl)cc2CNCCCCN(CCO)CCO)c1
• InChI: InChI=1S/C22H29ClN4O4.C15H13F/c23-20-10-19(15-25-3-1-2-4-27(5-7-28)6-8-29)22(11-21(20)30)31-16-18-9-17(12-24)13-26-14-18;16-15-10-2-1-7-14(15)13-9-4-6-11-5-3-8-12(11)13/h9-11,13-14,25,28-30H,1-8,15-16H2;1-2,4,6-7,9-10H,3,5,8H2
• InChIKey: KJCQHBDZJJMQBP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 121.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.22
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

The IUPAC name of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene (CID 145431476) is 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene.

What is the SMILES notation for 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

The canonical SMILES for 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene is Fc1ccccc1-c1cccc2c1CCC2.N#Cc1cncc(COc2cc(O)c(Cl)cc2CNCCCCN(CCO)CCO)c1.

What is the InChIKey of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

The InChIKey is KJCQHBDZJJMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4.C15H13F/c23-20-10-19(15-25-3-1-2-4-27(5-7-28)6-8-29)22(11-21(20)30)31-16-18-9-17(12-24)13-26-14-18;16-15-10-2-1-7-14(15)13-9-4-6-11-5-3-8-12(11)13/h9-11,13-14,25,28-30H,1-8,15-16H2;1-2,4,6-7,9-10H,3,5,8H2.

What are the key properties of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene has a molecular weight of 661.22 g/mol, XLogP of 6.03, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[bis(2-hydroxyethyl)amino]butylamino]methyl]-4-chloro-5-hydroxyphenoxy]methyl]pyridine-3-carbonitrile;4-(2-fluorophenyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 145431476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).