5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate

C55H52Cl2N4O4 — CID 90419409

IUPAC5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.Cc1ccc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C28H27ClN2O2.C27H25ClN2O2/c1-18-5-6-19(14-24(18)28(32)33-2)13-22-15-21-16-25(26(29)17-27(21)30-22)20-7-9-23(10-8-20)31-11-3-4-12-31;1-17-4-5-18(13-23(17)27(31)32)12-21-14-20-15-24(25(28)16-26(20)29-21)19-6-8-22(9-7-19)30-10-2-3-11-30/h5-10,14-17,30H,3-4,11-13H2,1-2H3;4-9,13-16,29H,2-3,10-12H2,1H3,(H,31,32)
InChIKeyGZYINYOETMEXBE-UHFFFAOYSA-N
MW903.95 g/mol
LogP13.46
Rot. Bonds10

About 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate

5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (PubChem CID 90419409) has the molecular formula C55H52Cl2N4O4 and a molecular weight of 903.95 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
PubChem CID90419409
Molecular FormulaC55H52Cl2N4O4
Molecular Weight903.95 g/mol
Exact Mass902.34
IUPAC Name5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.Cc1ccc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C28H27ClN2O2.C27H25ClN2O2/c1-18-5-6-19(14-24(18)28(32)33-2)13-22-15-21-16-25(26(29)17-27(21)30-22)20-7-9-23(10-8-20)31-11-3-4-12-31;1-17-4-5-18(13-23(17)27(31)32)12-21-14-20-15-24(25(28)16-26(20)29-21)19-6-8-22(9-7-19)30-10-2-3-11-30/h5-10,14-17,30H,3-4,11-13H2,1-2H3;4-9,13-16,29H,2-3,10-12H2,1H3,(H,31,32)
InChIKeyGZYINYOETMEXBE-UHFFFAOYSA-N
XLogP13.46
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.95
LogP ≤ 513.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate with MolForge

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Related Compounds

5-((6-chloro-5-(3-fluoro-4-(pyrrolidin-1-yl)phenyl)-1H-indol-2-yl)methyl)-2-methylbenzoic acid
CID 90435044
5-[[6-chloro-5-(5-fluoro-1H-indol-2-yl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
CID 90435305
bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 158936047
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
CID 161625313
2-[4-[[5-[[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2,4,5-trifluorophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-3-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 161921727
5-((6-chloro-5-(4-(pyrrolidin-1-yl)phenyl)-1H-indol-2-yl)methyl)-2-methylbenzoic acid
CID 85470519
5-[4-(azetidin-2-yl)phenyl]-6-chloro-1H-indole-3-carboxylic acid;methyl 5-[4-(azetidin-2-yl)phenyl]-6-chloro-1H-indole-3-carboxylate
CID 89854575
5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate
CID 90419373
methyl 5-((6-chloro-5-(4-(pyrrolidin-1-yl)phenyl)-1H-indol-2-yl)methyl)-2-methylbenzoate
CID 90419410
methyl 5-[(5-bromo-6-chloro-1H-indol-2-yl)methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
CID 90419415
methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
CID 90419421
5-[[5-chloro-6-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid
CID 90419451

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The IUPAC name of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (CID 90419409) is 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.
What is the SMILES notation for 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The canonical SMILES for 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is COC(=O)c1cc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.Cc1ccc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The InChIKey is GZYINYOETMEXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2.C27H25ClN2O2/c1-18-5-6-19(14-24(18)28(32)33-2)13-22-15-21-16-25(26(29)17-27(21)30-22)20-7-9-23(10-8-20)31-11-3-4-12-31;1-17-4-5-18(13-23(17)27(31)32)12-21-14-20-15-24(25(28)16-26(20)29-21)19-6-8-22(9-7-19)30-10-2-3-11-30/h5-10,14-17,30H,3-4,11-13H2,1-2H3;4-9,13-16,29H,2-3,10-12H2,1H3,(H,31,32).
What are the key properties of 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate has a molecular weight of 903.95 g/mol, XLogP of 13.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is sourced from PubChem (CID 90419409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).