methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate

C34H40N6O8 — CID 155520803

IUPACmethyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C(=O)OC)cccc34)c[nH]c12
InChIInChI=1S/C34H40N6O8/c1-47-33(45)23-11-5-9-21-25(19-39-27(21)23)29(41)31(43)37-17-7-15-35-13-3-4-14-36-16-8-18-38-32(44)30(42)26-20-40-28-22(26)10-6-12-24(28)34(46)48-2/h5-6,9-12,19-20,35-36,39-40H,3-4,7-8,13-18H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyIHRBBYPZJUSQQA-UHFFFAOYSA-N
MW660.73 g/mol
LogP2.26
Rot. Bonds19

About methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate

methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate (PubChem CID 155520803) has the molecular formula C34H40N6O8 and a molecular weight of 660.73 g/mol. Its IUPAC name is methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate
PubChem CID155520803
Molecular FormulaC34H40N6O8
Molecular Weight660.73 g/mol
Exact Mass660.29
IUPAC Namemethyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C(=O)OC)cccc34)c[nH]c12
InChIInChI=1S/C34H40N6O8/c1-47-33(45)23-11-5-9-21-25(19-39-27(21)23)29(41)31(43)37-17-7-15-35-13-3-4-14-36-16-8-18-38-32(44)30(42)26-20-40-28-22(26)10-6-12-24(28)34(46)48-2/h5-6,9-12,19-20,35-36,39-40H,3-4,7-8,13-18H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyIHRBBYPZJUSQQA-UHFFFAOYSA-N
XLogP2.26
TPSA200.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate (CID 155520803) is methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C(=O)OC)cccc34)c[nH]c12.
What is the InChIKey of methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate?
The InChIKey is IHRBBYPZJUSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8/c1-47-33(45)23-11-5-9-21-25(19-39-27(21)23)29(41)31(43)37-17-7-15-35-13-3-4-14-36-16-8-18-38-32(44)30(42)26-20-40-28-22(26)10-6-12-24(28)34(46)48-2/h5-6,9-12,19-20,35-36,39-40H,3-4,7-8,13-18H2,1-2H3,(H,37,43)(H,38,44).
What are the key properties of methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate?
methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate has a molecular weight of 660.73 g/mol, XLogP of 2.26, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 155520803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).