4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

C37H39N5O4 — CID 69332295

About 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 69332295) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
• PubChem CID: 69332295
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
• SMILES: COc1ccc2c(c1)c(CN1CCCC1)cn2-c1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)NC(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C37H39N5O4/c1-25(2)38-37(44)40-29-10-16-32(17-11-29)46-31-14-8-28(9-15-31)39-36(43)26-6-12-30(13-7-26)42-24-27(23-41-20-4-5-21-41)34-22-33(45-3)18-19-35(34)42/h6-19,22,24-25H,4-5,20-21,23H2,1-3H3,(H,39,43)(H2,38,40,44)
• InChIKey: CYVRKCDIEGXZGQ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 96.86 Ų
• H-Bond Donors: 3
• 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	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The IUPAC name of 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 69332295) is 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.

What is the SMILES notation for 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The canonical SMILES for 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is COc1ccc2c(c1)c(CN1CCCC1)cn2-c1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)NC(C)C)cc3)cc2)cc1.

What is the InChIKey of 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The InChIKey is CYVRKCDIEGXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-25(2)38-37(44)40-29-10-16-32(17-11-29)46-31-14-8-28(9-15-31)39-36(43)26-6-12-30(13-7-26)42-24-27(23-41-20-4-5-21-41)34-22-33(45-3)18-19-35(34)42/h6-19,22,24-25H,4-5,20-21,23H2,1-3H3,(H,39,43)(H2,38,40,44).

What are the key properties of 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?

4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 617.75 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 69332295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).