N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

C29H33N3O4 — CID 132677825

About N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132677825) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132677825
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C29H33N3O4/c1-4-16-30-28(34)20(2)32(19-21-9-5-12-23(18-21)36-3)26(33)15-8-17-31-25-14-7-11-22-10-6-13-24(27(22)25)29(31)35/h5-7,9-14,18,20H,4,8,15-17,19H2,1-3H3,(H,30,34)
• InChIKey: KWNKXXONWOKEDG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132677825) is N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is KWNKXXONWOKEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-4-16-30-28(34)20(2)32(19-21-9-5-12-23(18-21)36-3)26(33)15-8-17-31-25-14-7-11-22-10-6-13-24(27(22)25)29(31)35/h5-7,9-14,18,20H,4,8,15-17,19H2,1-3H3,(H,30,34).

What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 487.60 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132677825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).