N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C31H31N3O5 — CID 59786723

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 59786723) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 59786723
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(C(=O)N3CCCC3)cc2)cc2c1OCCO2
• InChI: InChI=1S/C31H31N3O5/c35-19-24(15-23-18-32-27-6-2-1-5-25(23)27)33-30(36)26-16-22(17-28-29(26)39-14-13-38-28)20-7-9-21(10-8-20)31(37)34-11-3-4-12-34/h1-2,5-10,16-18,24,32,35H,3-4,11-15,19H2,(H,33,36)/t24-/m1/s1
• InChIKey: YTAYJRUXOLJLJD-XMMPIXPASA-N
• XLogP: 4.18
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 59786723) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(C(=O)N3CCCC3)cc2)cc2c1OCCO2.

What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is YTAYJRUXOLJLJD-XMMPIXPASA-N. The full InChI is InChI=1S/C31H31N3O5/c35-19-24(15-23-18-32-27-6-2-1-5-25(23)27)33-30(36)26-16-22(17-28-29(26)39-14-13-38-28)20-7-9-21(10-8-20)31(37)34-11-3-4-12-34/h1-2,5-10,16-18,24,32,35H,3-4,11-15,19H2,(H,33,36)/t24-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 59786723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).