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

C46H42BrCl2N3O4 — CID 90419415

IUPACmethyl 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
SMILESCOC(=O)c1cc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.COC(=O)c1cc(Cc2cc3cc(Br)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C28H27ClN2O2.C18H15BrClNO2/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;1-10-3-4-11(6-14(10)18(22)23-2)5-13-7-12-8-15(19)16(20)9-17(12)21-13/h5-10,14-17,30H,3-4,11-13H2,1-2H3;3-4,6-9,21H,5H2,1-2H3
InChIKeyCXSAWZUKYAFTOX-UHFFFAOYSA-N
MW851.67 g/mol
LogP12.04
Rot. Bonds8

About 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

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 (PubChem CID 90419415) has the molecular formula C46H42BrCl2N3O4 and a molecular weight of 851.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90419415
Molecular FormulaC46H42BrCl2N3O4
Molecular Weight851.67 g/mol
Exact Mass849.17
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.COC(=O)c1cc(Cc2cc3cc(Br)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C28H27ClN2O2.C18H15BrClNO2/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;1-10-3-4-11(6-14(10)18(22)23-2)5-13-7-12-8-15(19)16(20)9-17(12)21-13/h5-10,14-17,30H,3-4,11-13H2,1-2H3;3-4,6-9,21H,5H2,1-2H3
InChIKeyCXSAWZUKYAFTOX-UHFFFAOYSA-N
XLogP12.04
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.67
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(Cc2cc3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)ccc1C.COC(=O)c1cc(Cc2cc3cc(Br)c(Cl)cc3[nH]2)ccc1C.
What is the InChIKey of 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?
The InChIKey is CXSAWZUKYAFTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2.C18H15BrClNO2/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;1-10-3-4-11(6-14(10)18(22)23-2)5-13-7-12-8-15(19)16(20)9-17(12)21-13/h5-10,14-17,30H,3-4,11-13H2,1-2H3;3-4,6-9,21H,5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 851.67 g/mol, XLogP of 12.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90419415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).