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

C28H27ClN2O2 — CID 90419410

IUPACmethyl 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
InChIInChI=1S/C28H27ClN2O2/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/h5-10,14-17,30H,3-4,11-13H2,1-2H3
InChIKeyHPBJENGWBLDNJG-UHFFFAOYSA-N
MW458.99 g/mol
LogP6.77
Rot. Bonds5

About methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-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 90419410) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
PubChem CID90419410
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Namemethyl 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
InChIInChI=1S/C28H27ClN2O2/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/h5-10,14-17,30H,3-4,11-13H2,1-2H3
InChIKeyHPBJENGWBLDNJG-UHFFFAOYSA-N
XLogP6.77
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (CID 90419410) is methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The canonical SMILES for 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.
What is the InChIKey of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The InChIKey is HPBJENGWBLDNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2/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/h5-10,14-17,30H,3-4,11-13H2,1-2H3.
What are the key properties of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-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 458.99 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is sourced from PubChem (CID 90419410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).