1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

C24H23N3O3 — CID 122653689

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122653689) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
• PubChem CID: 122653689
• Molecular Formula: C24H23N3O3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.17
• IUPAC Name: 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
• SMILES: NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc3c(c2)OCCCO3)ccn1
• InChI: InChI=1S/C24H23N3O3/c25-24(28)19-3-1-4-20-18(19)8-10-27(20)23-15-17(7-9-26-23)13-16-5-6-21-22(14-16)30-12-2-11-29-21/h1,3-7,9,14-15H,2,8,10-13H2,(H2,25,28)
• InChIKey: XZEAZJLRARJHBS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (CID 122653689) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc3c(c2)OCCCO3)ccn1.

What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

The InChIKey is XZEAZJLRARJHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c25-24(28)19-3-1-4-20-18(19)8-10-27(20)23-15-17(7-9-26-23)13-16-5-6-21-22(14-16)30-12-2-11-29-21/h1,3-7,9,14-15H,2,8,10-13H2,(H2,25,28).

What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122653689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).