[1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate

C53H47ClFN9O8 — CID 58811207

IUPAC[1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(=NNC(=O)CCN1C(=O)C=CC1=O)c1ccc(OCCN2CCN(C(=O)Oc3cc4c(c5ccccc35)C(CCl)CN4C(=O)c3cc4cc(NC(=O)c5cc6cc(F)ccc6[nH]5)ccc4[nH]3)CC2)cc1
InChIInChI=1S/C53H47ClFN9O8/c1-31(59-60-47(65)16-17-63-48(66)14-15-49(63)67)32-6-10-38(11-7-32)71-23-22-61-18-20-62(21-19-61)53(70)72-46-28-45-50(40-5-3-2-4-39(40)46)35(29-54)30-64(45)52(69)44-27-34-25-37(9-13-42(34)58-44)56-51(68)43-26-33-24-36(55)8-12-41(33)57-43/h2-15,24-28,35,57-58H,16-23,29-30H2,1H3,(H,56,68)(H,60,65)
InChIKeyUULWFQTZQCOUKS-UHFFFAOYSA-N
MW992.46 g/mol
LogP7.53
Rot. Bonds14

About [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate

[1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 58811207) has the molecular formula C53H47ClFN9O8 and a molecular weight of 992.46 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID58811207
Molecular FormulaC53H47ClFN9O8
Molecular Weight992.46 g/mol
Exact Mass991.32
IUPAC Name[1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(=NNC(=O)CCN1C(=O)C=CC1=O)c1ccc(OCCN2CCN(C(=O)Oc3cc4c(c5ccccc35)C(CCl)CN4C(=O)c3cc4cc(NC(=O)c5cc6cc(F)ccc6[nH]5)ccc4[nH]3)CC2)cc1
InChIInChI=1S/C53H47ClFN9O8/c1-31(59-60-47(65)16-17-63-48(66)14-15-49(63)67)32-6-10-38(11-7-32)71-23-22-61-18-20-62(21-19-61)53(70)72-46-28-45-50(40-5-3-2-4-39(40)46)35(29-54)30-64(45)52(69)44-27-34-25-37(9-13-42(34)58-44)56-51(68)43-26-33-24-36(55)8-12-41(33)57-43/h2-15,24-28,35,57-58H,16-23,29-30H2,1H3,(H,56,68)(H,60,65)
InChIKeyUULWFQTZQCOUKS-UHFFFAOYSA-N
XLogP7.53
TPSA201.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.46
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 58811207) is [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate is CC(=NNC(=O)CCN1C(=O)C=CC1=O)c1ccc(OCCN2CCN(C(=O)Oc3cc4c(c5ccccc35)C(CCl)CN4C(=O)c3cc4cc(NC(=O)c5cc6cc(F)ccc6[nH]5)ccc4[nH]3)CC2)cc1.
What is the InChIKey of [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is UULWFQTZQCOUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47ClFN9O8/c1-31(59-60-47(65)16-17-63-48(66)14-15-49(63)67)32-6-10-38(11-7-32)71-23-22-61-18-20-62(21-19-61)53(70)72-46-28-45-50(40-5-3-2-4-39(40)46)35(29-54)30-64(45)52(69)44-27-34-25-37(9-13-42(34)58-44)56-51(68)43-26-33-24-36(55)8-12-41(33)57-43/h2-15,24-28,35,57-58H,16-23,29-30H2,1H3,(H,56,68)(H,60,65).
What are the key properties of [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate?
[1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 992.46 g/mol, XLogP of 7.53, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-[5-[(5-fluoro-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-[2-[4-[N-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58811207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).