5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C44H45ClN4O3 — CID 167160174

About 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 167160174) has the molecular formula C44H45ClN4O3 and a molecular weight of 713.32 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 167160174
• Molecular Formula: C44H45ClN4O3
• Molecular Weight: 713.32 g/mol
• Exact Mass: 712.32
• IUPAC Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N2CCCC2)c1C
• InChI: InChI=1S/C44H45ClN4O3/c1-29-35(28-52-44-22-43(36(21-41(44)45)26-47-15-18-50)51-27-32-19-31(23-46)24-48-25-32)7-5-9-38(29)39-10-6-8-37(30(39)2)33-11-13-40-34(20-33)12-14-42(40)49-16-3-4-17-49/h5-11,13,19-22,24-25,42,47,50H,3-4,12,14-18,26-28H2,1-2H3
• InChIKey: IYMLTOBJXCNTIE-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 90.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.32
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 167160174) is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-c2ccc3c(c2)CCC3N2CCCC2)c1C.

What is the InChIKey of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is IYMLTOBJXCNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN4O3/c1-29-35(28-52-44-22-43(36(21-41(44)45)26-47-15-18-50)51-27-32-19-31(23-46)24-48-25-32)7-5-9-38(29)39-10-6-8-37(30(39)2)33-11-13-40-34(20-33)12-14-42(40)49-16-3-4-17-49/h5-11,13,19-22,24-25,42,47,50H,3-4,12,14-18,26-28H2,1-2H3.

What are the key properties of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 713.32 g/mol, XLogP of 8.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167160174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).