(1-methylindol-2-yl) 4-chloro-3-ethylbenzoate

C18H16ClNO2 — CID 141035515

IUPAC(1-methylindol-2-yl) 4-chloro-3-ethylbenzoate
SMILESCCc1cc(C(=O)Oc2cc3ccccc3n2C)ccc1Cl
InChIInChI=1S/C18H16ClNO2/c1-3-12-10-14(8-9-15(12)19)18(21)22-17-11-13-6-4-5-7-16(13)20(17)2/h4-11H,3H2,1-2H3
InChIKeyKCPQMPLJUHLMHF-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.61
Rot. Bonds3

About (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate

(1-methylindol-2-yl) 4-chloro-3-ethylbenzoate (PubChem CID 141035515) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate.

Molecular Properties

Compound Name(1-methylindol-2-yl) 4-chloro-3-ethylbenzoate
PubChem CID141035515
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(1-methylindol-2-yl) 4-chloro-3-ethylbenzoate
SMILESCCc1cc(C(=O)Oc2cc3ccccc3n2C)ccc1Cl
InChIInChI=1S/C18H16ClNO2/c1-3-12-10-14(8-9-15(12)19)18(21)22-17-11-13-6-4-5-7-16(13)20(17)2/h4-11H,3H2,1-2H3
InChIKeyKCPQMPLJUHLMHF-UHFFFAOYSA-N
XLogP4.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate?
The IUPAC name of (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate (CID 141035515) is (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate.
What is the SMILES notation for (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate?
The canonical SMILES for (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate is CCc1cc(C(=O)Oc2cc3ccccc3n2C)ccc1Cl.
What is the InChIKey of (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate?
The InChIKey is KCPQMPLJUHLMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-3-12-10-14(8-9-15(12)19)18(21)22-17-11-13-6-4-5-7-16(13)20(17)2/h4-11H,3H2,1-2H3.
What are the key properties of (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate?
(1-methylindol-2-yl) 4-chloro-3-ethylbenzoate has a molecular weight of 313.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-2-yl) 4-chloro-3-ethylbenzoate is sourced from PubChem (CID 141035515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).