[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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate

C53H47ClFN9O8 — CID 89382532

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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(=NNC(=O)C1(CN)C(=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/c1-30(60-61-51(69)53(29-56)46(65)14-15-47(53)66)31-6-10-37(11-7-31)71-21-20-62-16-18-63(19-17-62)52(70)72-45-26-44-48(39-5-3-2-4-38(39)45)34(27-54)28-64(44)50(68)43-25-33-23-36(9-13-41(33)59-43)57-49(67)42-24-32-22-35(55)8-12-40(32)58-42/h2-15,22-26,34,58-59H,16-21,27-29,56H2,1H3,(H,57,67)(H,61,69)
InChIKeyLMQOTSYJPAOBFR-UHFFFAOYSA-N
MW992.46 g/mol
LogP6.87
Rot. Bonds13

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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 89382532) 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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID89382532
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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(=NNC(=O)C1(CN)C(=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/c1-30(60-61-51(69)53(29-56)46(65)14-15-47(53)66)31-6-10-37(11-7-31)71-21-20-62-16-18-63(19-17-62)52(70)72-45-26-44-48(39-5-3-2-4-38(39)45)34(27-54)28-64(44)50(68)43-25-33-23-36(9-13-41(33)59-43)57-49(67)42-24-32-22-35(55)8-12-40(32)58-42/h2-15,22-26,34,58-59H,16-21,27-29,56H2,1H3,(H,57,67)(H,61,69)
InChIKeyLMQOTSYJPAOBFR-UHFFFAOYSA-N
XLogP6.87
TPSA224.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.46
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 89382532) 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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate is CC(=NNC(=O)C1(CN)C(=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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is LMQOTSYJPAOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47ClFN9O8/c1-30(60-61-51(69)53(29-56)46(65)14-15-47(53)66)31-6-10-37(11-7-31)71-21-20-62-16-18-63(19-17-62)52(70)72-45-26-44-48(39-5-3-2-4-38(39)45)34(27-54)28-64(44)50(68)43-25-33-23-36(9-13-41(33)59-43)57-49(67)42-24-32-22-35(55)8-12-40(32)58-42/h2-15,22-26,34,58-59H,16-21,27-29,56H2,1H3,(H,57,67)(H,61,69).
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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 992.46 g/mol, XLogP of 6.87, 13 rotatable bonds, 5 hydrogen bond donors, and 11 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-[[1-(aminomethyl)-2,5-dioxocyclopent-3-ene-1-carbonyl]amino]-C-methylcarbonimidoyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 89382532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).