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

C29H27N3O4 — CID 59786662

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 59786662) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 59786662
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: Cn1ccc2cc(-c3cc4c(c(C(=O)N[C@@H](CO)Cc5c[nH]c6ccccc56)c3)OCCO4)ccc21
• InChI: InChI=1S/C29H27N3O4/c1-32-9-8-19-12-18(6-7-26(19)32)20-14-24(28-27(15-20)35-10-11-36-28)29(34)31-22(17-33)13-21-16-30-25-5-3-2-4-23(21)25/h2-9,12,14-16,22,30,33H,10-11,13,17H2,1H3,(H,31,34)/t22-/m1/s1
• InChIKey: CKHPFLMREJGTHM-JOCHJYFZSA-N
• XLogP: 4.43
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.43
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-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 59786662) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cn1ccc2cc(-c3cc4c(c(C(=O)N[C@@H](CO)Cc5c[nH]c6ccccc56)c3)OCCO4)ccc21.

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

The InChIKey is CKHPFLMREJGTHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-32-9-8-19-12-18(6-7-26(19)32)20-14-24(28-27(15-20)35-10-11-36-28)29(34)31-22(17-33)13-21-16-30-25-5-3-2-4-23(21)25/h2-9,12,14-16,22,30,33H,10-11,13,17H2,1H3,(H,31,34)/t22-/m1/s1.

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.43, 6 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-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 59786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).