[3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C34H32N6O4 — CID 126738536

About [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 126738536) has the molecular formula C34H32N6O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 126738536
• Molecular Formula: C34H32N6O4
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.25
• IUPAC Name: [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)Oc2cc3c(c4ccccc24)CCN3C(=O)c2cc3cc(NC(=O)c4ccc(N)cc4)ccc3[nH]2)CC1
• InChI: InChI=1S/C34H32N6O4/c1-38-14-16-39(17-15-38)34(43)44-31-20-30-26(25-4-2-3-5-27(25)31)12-13-40(30)33(42)29-19-22-18-24(10-11-28(22)37-29)36-32(41)21-6-8-23(35)9-7-21/h2-11,18-20,37H,12-17,35H2,1H3,(H,36,41)
• InChIKey: JTFQUNQHLATJHY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 124.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 126738536) is [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)CCN3C(=O)c2cc3cc(NC(=O)c4ccc(N)cc4)ccc3[nH]2)CC1.

What is the InChIKey of [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is JTFQUNQHLATJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O4/c1-38-14-16-39(17-15-38)34(43)44-31-20-30-26(25-4-2-3-5-27(25)31)12-13-40(30)33(42)29-19-22-18-24(10-11-28(22)37-29)36-32(41)21-6-8-23(35)9-7-21/h2-11,18-20,37H,12-17,35H2,1H3,(H,36,41).

What are the key properties of [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 588.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(4-aminobenzoyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126738536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).