2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid

C29H32N2O5 — CID 58506882

About 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid

2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid (PubChem CID 58506882) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid
• PubChem CID: 58506882
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid
• SMILES: CN1CCc2c(n(-c3ccc(CC4(CC(=O)OC(C)(C)C)CC4)cc3)c3ccc(C(=O)O)cc23)C1=O
• InChI: InChI=1S/C29H32N2O5/c1-28(2,3)36-24(32)17-29(12-13-29)16-18-5-8-20(9-6-18)31-23-10-7-19(27(34)35)15-22(23)21-11-14-30(4)26(33)25(21)31/h5-10,15H,11-14,16-17H2,1-4H3,(H,34,35)
• InChIKey: MFYAKYBKYGUDDH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?

The IUPAC name of 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid (CID 58506882) is 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid.

What is the SMILES notation for 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?

The canonical SMILES for 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid is CN1CCc2c(n(-c3ccc(CC4(CC(=O)OC(C)(C)C)CC4)cc3)c3ccc(C(=O)O)cc23)C1=O.

What is the InChIKey of 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?

The InChIKey is MFYAKYBKYGUDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-28(2,3)36-24(32)17-29(12-13-29)16-18-5-8-20(9-6-18)31-23-10-7-19(27(34)35)15-22(23)21-11-14-30(4)26(33)25(21)31/h5-10,15H,11-14,16-17H2,1-4H3,(H,34,35).

What are the key properties of 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid?

2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid is sourced from PubChem (CID 58506882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).