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

C28H27ClN2O3 — CID 90419375

IUPACmethyl 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
InChIInChI=1S/C28H27ClN2O3/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/h5-10,13-16,30H,3-4,11-12,17H2,1-2H3
InChIKeyVRMDHKLPHWAMJO-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.76
Rot. Bonds6

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

methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate (PubChem CID 90419375) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate
PubChem CID90419375
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Namemethyl 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
InChIInChI=1S/C28H27ClN2O3/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/h5-10,13-16,30H,3-4,11-12,17H2,1-2H3
InChIKeyVRMDHKLPHWAMJO-UHFFFAOYSA-N
XLogP6.76
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate (CID 90419375) is methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate?
The canonical SMILES for 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.
What is the InChIKey of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate?
The InChIKey is VRMDHKLPHWAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/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/h5-10,13-16,30H,3-4,11-12,17H2,1-2H3.
What are the key properties of methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate?
methyl 5-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-indol-2-yl]methoxy]-2-methylbenzoate has a molecular weight of 474.99 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]methoxy]-2-methylbenzoate is sourced from PubChem (CID 90419375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).