methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C42H37FN6O8 — CID 142484159

IUPACmethyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(COC(=O)C3Cc4c([nH]c5ccccc45)C(c4ccncn4)N3C(=O)CF)c2)N1C(=O)COC(C)=O
InChIInChI=1S/C42H37FN6O8/c1-23(50)56-21-36(52)49-33(41(53)55-2)17-28-26-10-3-5-12-30(26)46-37(28)39(49)25-9-7-8-24(16-25)20-57-42(54)34-18-29-27-11-4-6-13-31(27)47-38(29)40(48(34)35(51)19-43)32-14-15-44-22-45-32/h3-16,22,33-34,39-40,46-47H,17-21H2,1-2H3
InChIKeyKWNLAYSGZXUNKJ-UHFFFAOYSA-N
MW772.79 g/mol
LogP4.57
Rot. Bonds9

About methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 142484159) has the molecular formula C42H37FN6O8 and a molecular weight of 772.79 g/mol. Its IUPAC name is methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID142484159
Molecular FormulaC42H37FN6O8
Molecular Weight772.79 g/mol
Exact Mass772.27
IUPAC Namemethyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(COC(=O)C3Cc4c([nH]c5ccccc45)C(c4ccncn4)N3C(=O)CF)c2)N1C(=O)COC(C)=O
InChIInChI=1S/C42H37FN6O8/c1-23(50)56-21-36(52)49-33(41(53)55-2)17-28-26-10-3-5-12-30(26)46-37(28)39(49)25-9-7-8-24(16-25)20-57-42(54)34-18-29-27-11-4-6-13-31(27)47-38(29)40(48(34)35(51)19-43)32-14-15-44-22-45-32/h3-16,22,33-34,39-40,46-47H,17-21H2,1-2H3
InChIKeyKWNLAYSGZXUNKJ-UHFFFAOYSA-N
XLogP4.57
TPSA176.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.79
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

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[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
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benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 71817018
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
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US11566007, Example A208
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CID 49865838
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 142484159) is methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(COC(=O)C3Cc4c([nH]c5ccccc45)C(c4ccncn4)N3C(=O)CF)c2)N1C(=O)COC(C)=O.
What is the InChIKey of methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KWNLAYSGZXUNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN6O8/c1-23(50)56-21-36(52)49-33(41(53)55-2)17-28-26-10-3-5-12-30(26)46-37(28)39(49)25-9-7-8-24(16-25)20-57-42(54)34-18-29-27-11-4-6-13-31(27)47-38(29)40(48(34)35(51)19-43)32-14-15-44-22-45-32/h3-16,22,33-34,39-40,46-47H,17-21H2,1-2H3.
What are the key properties of methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 772.79 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyloxyacetyl)-1-[3-[[2-(2-fluoroacetyl)-1-pyrimidin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]oxymethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 142484159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).