methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate

C46H39F3N4O4 — CID 144619101

IUPACmethyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2[nH]c(CC3CC3c3ccc(Nc4ccc5c(ccn5-c5ccc(C(F)(F)F)cc5)c4)c(C(=O)OC)c3)cc2c1
InChIInChI=1S/C46H39F3N4O4/c1-56-44(54)38-23-27(26-3-4-26)5-13-41(38)50-33-9-15-40-31(21-33)22-35(52-40)20-30-25-37(30)28-6-14-42(39(24-28)45(55)57-2)51-34-10-16-43-29(19-34)17-18-53(43)36-11-7-32(8-12-36)46(47,48)49/h5-19,21-24,26,30,37,50-52H,3-4,20,25H2,1-2H3
InChIKeyYICZSUKXLFGRQH-UHFFFAOYSA-N
MW768.84 g/mol
LogP11.41
Rot. Bonds11

About methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate (PubChem CID 144619101) has the molecular formula C46H39F3N4O4 and a molecular weight of 768.84 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
PubChem CID144619101
Molecular FormulaC46H39F3N4O4
Molecular Weight768.84 g/mol
Exact Mass768.29
IUPAC Namemethyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2[nH]c(CC3CC3c3ccc(Nc4ccc5c(ccn5-c5ccc(C(F)(F)F)cc5)c4)c(C(=O)OC)c3)cc2c1
InChIInChI=1S/C46H39F3N4O4/c1-56-44(54)38-23-27(26-3-4-26)5-13-41(38)50-33-9-15-40-31(21-33)22-35(52-40)20-30-25-37(30)28-6-14-42(39(24-28)45(55)57-2)51-34-10-16-43-29(19-34)17-18-53(43)36-11-7-32(8-12-36)46(47,48)49/h5-19,21-24,26,30,37,50-52H,3-4,20,25H2,1-2H3
InChIKeyYICZSUKXLFGRQH-UHFFFAOYSA-N
XLogP11.41
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate with MolForge

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Related Compounds

3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
3-[1-(4-(5-Methoxycarbonylindol-3-yl)butyl)-4-piperidyl]-5-fluoroindole
CID 21469388
methyl 5-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-1H-indole-3-carboxylate
CID 67531023
methyl 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylate
CID 67713654
tert-butyl 2-(4-fluoroanilino)-4-(1-methyl-1H-indol-5-yl)benzoate
CID 68959326
methyl 2-((1-benzyl-1H-indol-5-yl)amino)-5-(trifluoromethyl)benzoate
CID 90152875
methyl 5-cyclopropyl-2-((1-(4-(trifluoromethyl)phenyl)-1H-indol-5-yl)amino)benzoate
CID 90153160
5-Cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid
CID 90153164
Methyl 5-cyclopropyl-2-[[1-[(3-fluorophenyl)methyl]-7-methylindol-5-yl]amino]benzoate
CID 118464002
methyl 4-[bis(6-fluoro-1H-indol-3-yl)methyl]benzoate
CID 139526186
5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 144618959
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonylpyridin-2-yl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
CID 144619103

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate (CID 144619101) is methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2[nH]c(CC3CC3c3ccc(Nc4ccc5c(ccn5-c5ccc(C(F)(F)F)cc5)c4)c(C(=O)OC)c3)cc2c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?
The InChIKey is YICZSUKXLFGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F3N4O4/c1-56-44(54)38-23-27(26-3-4-26)5-13-41(38)50-33-9-15-40-31(21-33)22-35(52-40)20-30-25-37(30)28-6-14-42(39(24-28)45(55)57-2)51-34-10-16-43-29(19-34)17-18-53(43)36-11-7-32(8-12-36)46(47,48)49/h5-19,21-24,26,30,37,50-52H,3-4,20,25H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate has a molecular weight of 768.84 g/mol, XLogP of 11.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate is sourced from PubChem (CID 144619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).