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;bis(2,2,2-trifluoroacetic acid)

C38H42F6N6O12 — CID 155520802

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;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C(=O)OC)cccc34)c[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N6O8.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-6,9-12,19-20,35-36,39-40H,3-4,7-8,13-18H2,1-2H3,(H,37,43)(H,38,44);2*(H,6,7)
InChIKeyGIHUEUKWBDFKAK-UHFFFAOYSA-N
MW888.77 g/mol
LogP3.53
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;bis(2,2,2-trifluoroacetic acid)

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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155520802) has the molecular formula C38H42F6N6O12 and a molecular weight of 888.77 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;bis(2,2,2-trifluoroacetic acid).

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;bis(2,2,2-trifluoroacetic acid)
PubChem CID155520802
Molecular FormulaC38H42F6N6O12
Molecular Weight888.77 g/mol
Exact Mass888.28
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;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C(=O)OC)cccc34)c[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N6O8.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-6,9-12,19-20,35-36,39-40H,3-4,7-8,13-18H2,1-2H3,(H,37,43)(H,38,44);2*(H,6,7)
InChIKeyGIHUEUKWBDFKAK-UHFFFAOYSA-N
XLogP3.53
TPSA275.18 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.77
LogP ≤ 53.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;bis(2,2,2-trifluoroacetic acid)?
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;bis(2,2,2-trifluoroacetic acid) (CID 155520802) 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;bis(2,2,2-trifluoroacetic acid).
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;bis(2,2,2-trifluoroacetic acid)?
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;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1cccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4c(C(=O)OC)cccc34)c[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GIHUEUKWBDFKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O8.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-6,9-12,19-20,35-36,39-40H,3-4,7-8,13-18H2,1-2H3,(H,37,43)(H,38,44);2*(H,6,7).
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;bis(2,2,2-trifluoroacetic acid)?
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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 888.77 g/mol, XLogP of 3.53, 19 rotatable bonds, 8 hydrogen bond donors, and 12 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155520802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).