methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate

C20H18ClNO2 — CID 161355988

IUPACmethyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2C2CC2)c1
InChIInChI=1S/C20H18ClNO2/c1-24-20(23)18-12-16(21)4-3-14(18)10-13-2-7-19-15(11-13)8-9-22(19)17-5-6-17/h2-4,7-9,11-12,17H,5-6,10H2,1H3
InChIKeyZKNYWJYPCUDPIV-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.01
Rot. Bonds4

About methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate

methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate (PubChem CID 161355988) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
PubChem CID161355988
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Namemethyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2C2CC2)c1
InChIInChI=1S/C20H18ClNO2/c1-24-20(23)18-12-16(21)4-3-14(18)10-13-2-7-19-15(11-13)8-9-22(19)17-5-6-17/h2-4,7-9,11-12,17H,5-6,10H2,1H3
InChIKeyZKNYWJYPCUDPIV-UHFFFAOYSA-N
XLogP5.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate?
The IUPAC name of methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate (CID 161355988) is methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2C2CC2)c1.
What is the InChIKey of methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate?
The InChIKey is ZKNYWJYPCUDPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-24-20(23)18-12-16(21)4-3-14(18)10-13-2-7-19-15(11-13)8-9-22(19)17-5-6-17/h2-4,7-9,11-12,17H,5-6,10H2,1H3.
What are the key properties of methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate?
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate has a molecular weight of 339.82 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate is sourced from PubChem (CID 161355988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).