(5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate

C28H25N5O5 — CID 91578202

About (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate

(5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate (PubChem CID 91578202) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
• PubChem CID: 91578202
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
• SMILES: COc1ccc2[nH]c(OC(=O)NC(c3ccccc3)C(O)C(=O)Nc3ccc4c(N)nccc4c3)cc2c1
• InChI: InChI=1S/C28H25N5O5/c1-37-20-8-10-22-18(14-20)15-23(32-22)38-28(36)33-24(16-5-3-2-4-6-16)25(34)27(35)31-19-7-9-21-17(13-19)11-12-30-26(21)29/h2-15,24-25,32,34H,1H3,(H2,29,30)(H,31,35)(H,33,36)
• InChIKey: YYJWDNMDGSEKOJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 151.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate?

The IUPAC name of (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate (CID 91578202) is (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate.

What is the SMILES notation for (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate?

The canonical SMILES for (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate is COc1ccc2[nH]c(OC(=O)NC(c3ccccc3)C(O)C(=O)Nc3ccc4c(N)nccc4c3)cc2c1.

What is the InChIKey of (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate?

The InChIKey is YYJWDNMDGSEKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-37-20-8-10-22-18(14-20)15-23(32-22)38-28(36)33-24(16-5-3-2-4-6-16)25(34)27(35)31-19-7-9-21-17(13-19)11-12-30-26(21)29/h2-15,24-25,32,34H,1H3,(H2,29,30)(H,31,35)(H,33,36).

What are the key properties of (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate?

(5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 511.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methoxy-1H-indol-2-yl) N-[3-[(1-aminoisoquinolin-6-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 91578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).