ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate

C20H18ClNO3 — CID 122192018

IUPACethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1
InChIInChI=1S/C20H18ClNO3/c1-2-25-20(24)19-18(15-10-9-14(21)12-16(15)22-19)17(23)11-8-13-6-4-3-5-7-13/h3-7,9-10,12,22H,2,8,11H2,1H3
InChIKeyXPWZVZRASOIWHR-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.81
Rot. Bonds6

About ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate

ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate (PubChem CID 122192018) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate
PubChem CID122192018
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Nameethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1
InChIInChI=1S/C20H18ClNO3/c1-2-25-20(24)19-18(15-10-9-14(21)12-16(15)22-19)17(23)11-8-13-6-4-3-5-7-13/h3-7,9-10,12,22H,2,8,11H2,1H3
InChIKeyXPWZVZRASOIWHR-UHFFFAOYSA-N
XLogP4.81
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate (CID 122192018) is ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1.
What is the InChIKey of ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate?
The InChIKey is XPWZVZRASOIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-2-25-20(24)19-18(15-10-9-14(21)12-16(15)22-19)17(23)11-8-13-6-4-3-5-7-13/h3-7,9-10,12,22H,2,8,11H2,1H3.
What are the key properties of ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate?
ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-(3-phenylpropanoyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 122192018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).