N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide

C26H33N5O3 — CID 75111618

About N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide

N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide (PubChem CID 75111618) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
• PubChem CID: 75111618
• Molecular Formula: C26H33N5O3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.26
• IUPAC Name: N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
• SMILES: CN1C(CCC(=O)NCc2ccco2)CNC(=O)C2C1CCN2Cc1cn(C)c2ccccc12
• InChI: InChI=1S/C26H33N5O3/c1-29-16-18(21-7-3-4-8-22(21)29)17-31-12-11-23-25(31)26(33)28-14-19(30(23)2)9-10-24(32)27-15-20-6-5-13-34-20/h3-8,13,16,19,23,25H,9-12,14-15,17H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: SXEBZQDGUCVUFZ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?

The IUPAC name of N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide (CID 75111618) is N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide is CN1C(CCC(=O)NCc2ccco2)CNC(=O)C2C1CCN2Cc1cn(C)c2ccccc12.

What is the InChIKey of N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?

The InChIKey is SXEBZQDGUCVUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-29-16-18(21-7-3-4-8-22(21)29)17-31-12-11-23-25(31)26(33)28-14-19(30(23)2)9-10-24(32)27-15-20-6-5-13-34-20/h3-8,13,16,19,23,25H,9-12,14-15,17H2,1-2H3,(H,27,32)(H,28,33).

What are the key properties of N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?

N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide has a molecular weight of 463.58 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide is sourced from PubChem (CID 75111618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).