ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate

C52H50F2N4O6 — CID 170075658

IUPACethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN)n(C)c2cc(-c3cc(CN(Cc4c(C(=O)OCC)c5ccc(-c6cccc7cccc(F)c67)cc5n4C)C(=O)OC(C)(C)C)cc4cccc(F)c34)ccc12
InChIInChI=1S/C52H50F2N4O6/c1-8-62-49(59)47-36-22-20-33(26-41(36)56(6)43(47)27-55)38-24-30(23-34-15-12-18-40(54)46(34)38)28-58(51(61)64-52(3,4)5)29-44-48(50(60)63-9-2)37-21-19-32(25-42(37)57(44)7)35-16-10-13-31-14-11-17-39(53)45(31)35/h10-26H,8-9,27-29,55H2,1-7H3
InChIKeyLCCCPOYVZIPHEP-UHFFFAOYSA-N
MW864.99 g/mol
LogP11.34
Rot. Bonds11

About ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate

ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate (PubChem CID 170075658) has the molecular formula C52H50F2N4O6 and a molecular weight of 864.99 g/mol. Its IUPAC name is ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
PubChem CID170075658
Molecular FormulaC52H50F2N4O6
Molecular Weight864.99 g/mol
Exact Mass864.37
IUPAC Nameethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CN)n(C)c2cc(-c3cc(CN(Cc4c(C(=O)OCC)c5ccc(-c6cccc7cccc(F)c67)cc5n4C)C(=O)OC(C)(C)C)cc4cccc(F)c34)ccc12
InChIInChI=1S/C52H50F2N4O6/c1-8-62-49(59)47-36-22-20-33(26-41(36)56(6)43(47)27-55)38-24-30(23-34-15-12-18-40(54)46(34)38)28-58(51(61)64-52(3,4)5)29-44-48(50(60)63-9-2)37-21-19-32(25-42(37)57(44)7)35-16-10-13-31-14-11-17-39(53)45(31)35/h10-26H,8-9,27-29,55H2,1-7H3
InChIKeyLCCCPOYVZIPHEP-UHFFFAOYSA-N
XLogP11.34
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate (CID 170075658) is ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate is CCOC(=O)c1c(CN)n(C)c2cc(-c3cc(CN(Cc4c(C(=O)OCC)c5ccc(-c6cccc7cccc(F)c67)cc5n4C)C(=O)OC(C)(C)C)cc4cccc(F)c34)ccc12.
What is the InChIKey of ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
The InChIKey is LCCCPOYVZIPHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F2N4O6/c1-8-62-49(59)47-36-22-20-33(26-41(36)56(6)43(47)27-55)38-24-30(23-34-15-12-18-40(54)46(34)38)28-58(51(61)64-52(3,4)5)29-44-48(50(60)63-9-2)37-21-19-32(25-42(37)57(44)7)35-16-10-13-31-14-11-17-39(53)45(31)35/h10-26H,8-9,27-29,55H2,1-7H3.
What are the key properties of ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate?
ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate has a molecular weight of 864.99 g/mol, XLogP of 11.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-[2-(aminomethyl)-3-ethoxycarbonyl-1-methylindol-6-yl]-5-fluoronaphthalen-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(8-fluoronaphthalen-1-yl)-1-methylindole-3-carboxylate is sourced from PubChem (CID 170075658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).