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

C55H52Cl2N4O6 — CID 90419373

IUPAC5-[[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
SMILESCOC(=O)c1cc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.Cc1ccc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C28H27ClN2O3.C27H25ClN2O3/c1-18-5-10-23(15-24(18)28(32)33-2)34-17-21-13-20-14-25(26(29)16-27(20)30-21)19-6-8-22(9-7-19)31-11-3-4-12-31;1-17-4-9-22(14-23(17)27(31)32)33-16-20-12-19-13-24(25(28)15-26(19)29-20)18-5-7-21(8-6-18)30-10-2-3-11-30/h5-10,13-16,30H,3-4,11-12,17H2,1-2H3;4-9,12-15,29H,2-3,10-11,16H2,1H3,(H,31,32)
InChIKeyLMZRILZWZHEFTL-UHFFFAOYSA-N
MW935.95 g/mol
LogP13.44
Rot. Bonds12

About 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

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 (PubChem CID 90419373) has the molecular formula C55H52Cl2N4O6 and a molecular weight of 935.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID90419373
Molecular FormulaC55H52Cl2N4O6
Molecular Weight935.95 g/mol
Exact Mass934.33
IUPAC Name5-[[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
SMILESCOC(=O)c1cc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.Cc1ccc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C28H27ClN2O3.C27H25ClN2O3/c1-18-5-10-23(15-24(18)28(32)33-2)34-17-21-13-20-14-25(26(29)16-27(20)30-21)19-6-8-22(9-7-19)31-11-3-4-12-31;1-17-4-9-22(14-23(17)27(31)32)33-16-20-12-19-13-24(25(28)15-26(19)29-20)18-5-7-21(8-6-18)30-10-2-3-11-30/h5-10,13-16,30H,3-4,11-12,17H2,1-2H3;4-9,12-15,29H,2-3,10-11,16H2,1H3,(H,31,32)
InChIKeyLMZRILZWZHEFTL-UHFFFAOYSA-N
XLogP13.44
TPSA120.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.95
LogP ≤ 513.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(OCc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.Cc1ccc(OCc2cc3cc(-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]methoxy]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate?
The InChIKey is LMZRILZWZHEFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3.C27H25ClN2O3/c1-18-5-10-23(15-24(18)28(32)33-2)34-17-21-13-20-14-25(26(29)16-27(20)30-21)19-6-8-22(9-7-19)31-11-3-4-12-31;1-17-4-9-22(14-23(17)27(31)32)33-16-20-12-19-13-24(25(28)15-26(19)29-20)18-5-7-21(8-6-18)30-10-2-3-11-30/h5-10,13-16,30H,3-4,11-12,17H2,1-2H3;4-9,12-15,29H,2-3,10-11,16H2,1H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 935.95 g/mol, XLogP of 13.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90419373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).