4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

C37H39N5O4 — CID 69332354

About 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 69332354) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
• PubChem CID: 69332354
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
• SMILES: CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5CO)c5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C37H39N5O4/c1-25(2)38-37(45)40-29-13-19-33(20-14-29)46-32-17-11-28(12-18-32)39-36(44)26-9-15-30(16-10-26)42-23-27(34-7-3-4-8-35(34)42)22-41-21-5-6-31(41)24-43/h3-4,7-20,23,25,31,43H,5-6,21-22,24H2,1-2H3,(H,39,44)(H2,38,40,45)
• InChIKey: XZQATVAHVVIBEK-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 107.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The IUPAC name of 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 69332354) is 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.

What is the SMILES notation for 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The canonical SMILES for 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCC5CO)c5ccccc54)cc3)cc2)cc1.

What is the InChIKey of 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The InChIKey is XZQATVAHVVIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-25(2)38-37(45)40-29-13-19-33(20-14-29)46-32-17-11-28(12-18-32)39-36(44)26-9-15-30(16-10-26)42-23-27(34-7-3-4-8-35(34)42)22-41-21-5-6-31(41)24-43/h3-4,7-20,23,25,31,43H,5-6,21-22,24H2,1-2H3,(H,39,44)(H2,38,40,45).

What are the key properties of 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 617.75 g/mol, XLogP of 7.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 69332354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).