3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide

C37H40N4O3 — CID 10393584

About 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide

3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide (PubChem CID 10393584) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide
• PubChem CID: 10393584
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide
• SMILES: Cc1nc2c(c(C)c1CCC(N)=O)c1ccccc1n2Cc1ccc(C(C(=O)NCc2ccccc2)C2CCOCC2)cc1
• InChI: InChI=1S/C37H40N4O3/c1-24-30(16-17-33(38)42)25(2)40-36-34(24)31-10-6-7-11-32(31)41(36)23-27-12-14-28(15-13-27)35(29-18-20-44-21-19-29)37(43)39-22-26-8-4-3-5-9-26/h3-15,29,35H,16-23H2,1-2H3,(H2,38,42)(H,39,43)
• InChIKey: FPJABESUAWMJMR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide?

The IUPAC name of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide (CID 10393584) is 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide.

What is the SMILES notation for 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide?

The canonical SMILES for 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide is Cc1nc2c(c(C)c1CCC(N)=O)c1ccccc1n2Cc1ccc(C(C(=O)NCc2ccccc2)C2CCOCC2)cc1.

What is the InChIKey of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide?

The InChIKey is FPJABESUAWMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-24-30(16-17-33(38)42)25(2)40-36-34(24)31-10-6-7-11-32(31)41(36)23-27-12-14-28(15-13-27)35(29-18-20-44-21-19-29)37(43)39-22-26-8-4-3-5-9-26/h3-15,29,35H,16-23H2,1-2H3,(H2,38,42)(H,39,43).

What are the key properties of 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide?

3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide has a molecular weight of 588.75 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide is sourced from PubChem (CID 10393584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).