ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate

C20H18ClNO2 — CID 70682287

IUPACethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1
InChIInChI=1S/C20H18ClNO2/c1-2-24-19(23)18-17(15-12-14(21)8-9-16(15)22-18)20(10-11-20)13-6-4-3-5-7-13/h3-9,12,22H,2,10-11H2,1H3
InChIKeyJKRDXBZSEYPGAK-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.08
Rot. Bonds4

About ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate

ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate (PubChem CID 70682287) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
PubChem CID70682287
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Nameethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1
InChIInChI=1S/C20H18ClNO2/c1-2-24-19(23)18-17(15-12-14(21)8-9-16(15)22-18)20(10-11-20)13-6-4-3-5-7-13/h3-9,12,22H,2,10-11H2,1H3
InChIKeyJKRDXBZSEYPGAK-UHFFFAOYSA-N
XLogP5.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate (CID 70682287) is ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1.
What is the InChIKey of ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
The InChIKey is JKRDXBZSEYPGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-2-24-19(23)18-17(15-12-14(21)8-9-16(15)22-18)20(10-11-20)13-6-4-3-5-7-13/h3-9,12,22H,2,10-11H2,1H3.
What are the key properties of ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 70682287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).