methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate

C22H18ClNO3 — CID 69096820

IUPACmethyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2c(-c3ccccc3)n(C)c3cc(Cl)ccc23)o1
InChIInChI=1S/C22H18ClNO3/c1-24-19-12-15(23)8-10-17(19)18(21(24)14-6-4-3-5-7-14)13-16-9-11-20(27-16)22(25)26-2/h3-12H,13H2,1-2H3
InChIKeyHSQZWRIWXSCHFP-UHFFFAOYSA-N
MW379.84 g/mol
LogP5.47
Rot. Bonds4

About methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate

methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate (PubChem CID 69096820) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate
PubChem CID69096820
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Namemethyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2c(-c3ccccc3)n(C)c3cc(Cl)ccc23)o1
InChIInChI=1S/C22H18ClNO3/c1-24-19-12-15(23)8-10-17(19)18(21(24)14-6-4-3-5-7-14)13-16-9-11-20(27-16)22(25)26-2/h3-12H,13H2,1-2H3
InChIKeyHSQZWRIWXSCHFP-UHFFFAOYSA-N
XLogP5.47
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate (CID 69096820) is methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cc2c(-c3ccccc3)n(C)c3cc(Cl)ccc23)o1.
What is the InChIKey of methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate?
The InChIKey is HSQZWRIWXSCHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-24-19-12-15(23)8-10-17(19)18(21(24)14-6-4-3-5-7-14)13-16-9-11-20(27-16)22(25)26-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate?
methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 69096820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).