methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate

C28H37N5O4 — CID 142593086

About methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate

methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate (PubChem CID 142593086) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate
• PubChem CID: 142593086
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate
• SMILES: COCCN1CCN(C(=O)c2cc(NCc3c(C)cccc3NC(=O)OC)c3[nH]c(C)c(C)c3c2)CC1
• InChI: InChI=1S/C28H37N5O4/c1-18-7-6-8-24(31-28(35)37-5)23(18)17-29-25-16-21(15-22-19(2)20(3)30-26(22)25)27(34)33-11-9-32(10-12-33)13-14-36-4/h6-8,15-16,29-30H,9-14,17H2,1-5H3,(H,31,35)
• InChIKey: TWJHLWNFRAEPHX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate?

The IUPAC name of methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate (CID 142593086) is methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate.

What is the SMILES notation for methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate?

The canonical SMILES for methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate is COCCN1CCN(C(=O)c2cc(NCc3c(C)cccc3NC(=O)OC)c3[nH]c(C)c(C)c3c2)CC1.

What is the InChIKey of methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate?

The InChIKey is TWJHLWNFRAEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-18-7-6-8-24(31-28(35)37-5)23(18)17-29-25-16-21(15-22-19(2)20(3)30-26(22)25)27(34)33-11-9-32(10-12-33)13-14-36-4/h6-8,15-16,29-30H,9-14,17H2,1-5H3,(H,31,35).

What are the key properties of methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate?

methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate has a molecular weight of 507.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate is sourced from PubChem (CID 142593086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).