[1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C48H57BrN8O11 — CID 11665224

IUPAC[1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESC/C(=N\NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc2[nH]c(C(=O)N3CC(CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1
InChIInChI=1S/C48H57BrN8O11/c1-32(52-53-43(59)12-19-64-21-23-66-25-26-67-24-22-65-20-13-50-42(58)11-14-56-44(60)9-10-45(56)61)33-7-8-38-34(27-33)28-39(51-38)47(62)57-31-35(30-49)46-37-6-4-3-5-36(37)41(29-40(46)57)68-48(63)55-17-15-54(2)16-18-55/h3-10,27-29,35,51H,11-26,30-31H2,1-2H3,(H,50,58)(H,53,59)/b52-32+
InChIKeyHMXBLRGZAYLNMA-MTZGLDRGSA-N
MW1001.93 g/mol
LogP3.93
Rot. Bonds23

About [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 11665224) has the molecular formula C48H57BrN8O11 and a molecular weight of 1001.93 g/mol. Its IUPAC name is [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID11665224
Molecular FormulaC48H57BrN8O11
Molecular Weight1001.93 g/mol
Exact Mass1000.33
IUPAC Name[1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESC/C(=N\NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc2[nH]c(C(=O)N3CC(CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1
InChIInChI=1S/C48H57BrN8O11/c1-32(52-53-43(59)12-19-64-21-23-66-25-26-67-24-22-65-20-13-50-42(58)11-14-56-44(60)9-10-45(56)61)33-7-8-38-34(27-33)28-39(51-38)47(62)57-31-35(30-49)46-37-6-4-3-5-36(37)41(29-40(46)57)68-48(63)55-17-15-54(2)16-18-55/h3-10,27-29,35,51H,11-26,30-31H2,1-2H3,(H,50,58)(H,53,59)/b52-32+
InChIKeyHMXBLRGZAYLNMA-MTZGLDRGSA-N
XLogP3.93
TPSA213.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.93
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 11665224) is [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is C/C(=N\NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc2[nH]c(C(=O)N3CC(CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc2c1.
What is the InChIKey of [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is HMXBLRGZAYLNMA-MTZGLDRGSA-N. The full InChI is InChI=1S/C48H57BrN8O11/c1-32(52-53-43(59)12-19-64-21-23-66-25-26-67-24-22-65-20-13-50-42(58)11-14-56-44(60)9-10-45(56)61)33-7-8-38-34(27-33)28-39(51-38)47(62)57-31-35(30-49)46-37-6-4-3-5-36(37)41(29-40(46)57)68-48(63)55-17-15-54(2)16-18-55/h3-10,27-29,35,51H,11-26,30-31H2,1-2H3,(H,50,58)(H,53,59)/b52-32+.
What are the key properties of [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
[1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1001.93 g/mol, XLogP of 3.93, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(bromomethyl)-3-[5-[(E)-N-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-C-methylcarbonimidoyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 11665224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).