methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate

C45H41F3N4O4 — CID 163604022

IUPACmethyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Nc1ccc2[nH]c(CC3C[C@@H]3Cc3ccc(Nc4ccc5c(ccn5C5=CC=CC(C(F)(F)F)C5)c4)c(C(=O)OC)c3)cc2c1
InChIInChI=1S/C45H41F3N4O4/c1-26-7-11-40(37(17-26)43(53)55-2)49-33-9-13-39-31(23-33)24-35(51-39)22-30-20-29(30)18-27-8-12-41(38(19-27)44(54)56-3)50-34-10-14-42-28(21-34)15-16-52(42)36-6-4-5-32(25-36)45(46,47)48/h4-17,19,21,23-24,29-30,32,49-51H,18,20,22,25H2,1-3H3/t29-,30?,32?/m0/s1
InChIKeyHAFCRSZJYICBCA-URPTXVBNSA-N
MW758.84 g/mol
LogP10.89
Rot. Bonds11

About methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate

methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate (PubChem CID 163604022) has the molecular formula C45H41F3N4O4 and a molecular weight of 758.84 g/mol. Its IUPAC name is methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate
PubChem CID163604022
Molecular FormulaC45H41F3N4O4
Molecular Weight758.84 g/mol
Exact Mass758.31
IUPAC Namemethyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Nc1ccc2[nH]c(CC3C[C@@H]3Cc3ccc(Nc4ccc5c(ccn5C5=CC=CC(C(F)(F)F)C5)c4)c(C(=O)OC)c3)cc2c1
InChIInChI=1S/C45H41F3N4O4/c1-26-7-11-40(37(17-26)43(53)55-2)49-33-9-13-39-31(23-33)24-35(51-39)22-30-20-29(30)18-27-8-12-41(38(19-27)44(54)56-3)50-34-10-14-42-28(21-34)15-16-52(42)36-6-4-5-32(25-36)45(46,47)48/h4-17,19,21,23-24,29-30,32,49-51H,18,20,22,25H2,1-3H3/t29-,30?,32?/m0/s1
InChIKeyHAFCRSZJYICBCA-URPTXVBNSA-N
XLogP10.89
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate with MolForge

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Launch Full Analysis

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 4-{1-[({1-[4-(trifluoromethyl)benzyl]-1H-indol-7-yl}carbonyl)amino]cyclopropyl}benzoate
CID 51051182
Ethyl 1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate
CID 58306387
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
2-[3-[(E)-2-cyano-3-(3-methoxycarbonylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[4-(trifluoromethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
CID 69478809
2-((1-benzyl-1H-indol-5-yl)amino)-5-(trifluoromethyl)benzoic acid
CID 73672563
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate (CID 163604022) is methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1Nc1ccc2[nH]c(CC3C[C@@H]3Cc3ccc(Nc4ccc5c(ccn5C5=CC=CC(C(F)(F)F)C5)c4)c(C(=O)OC)c3)cc2c1.
What is the InChIKey of methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate?
The InChIKey is HAFCRSZJYICBCA-URPTXVBNSA-N. The full InChI is InChI=1S/C45H41F3N4O4/c1-26-7-11-40(37(17-26)43(53)55-2)49-33-9-13-39-31(23-33)24-35(51-39)22-30-20-29(30)18-27-8-12-41(38(19-27)44(54)56-3)50-34-10-14-42-28(21-34)15-16-52(42)36-6-4-5-32(25-36)45(46,47)48/h4-17,19,21,23-24,29-30,32,49-51H,18,20,22,25H2,1-3H3/t29-,30?,32?/m0/s1.
What are the key properties of methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate?
methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate has a molecular weight of 758.84 g/mol, XLogP of 10.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2R)-2-[[3-methoxycarbonyl-4-[[1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indol-5-yl]amino]phenyl]methyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]-5-methylbenzoate is sourced from PubChem (CID 163604022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).