ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate

C13H16ClNO2 — CID 70824239

IUPACethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
SMILESCCOC(=O)CCC1CNc2ccc(Cl)cc21
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)6-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-5,7,9,15H,2-3,6,8H2,1H3
InChIKeyNHEVMJHJMRHQTD-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.19
Rot. Bonds4

About ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate

ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate (PubChem CID 70824239) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
PubChem CID70824239
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
SMILESCCOC(=O)CCC1CNc2ccc(Cl)cc21
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)6-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-5,7,9,15H,2-3,6,8H2,1H3
InChIKeyNHEVMJHJMRHQTD-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 23652761
ethyl 3-(2,3-dihydro-1H-indol-3-yl)propanoate
CID 70913003
(3R)-5-chloro-3-ethyl-2,3-dihydro-1H-indole
CID 95430825
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 18788380
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
2-(5-chloro-2,3-dihydro-1H-indol-3-yl)acetaldehyde
CID 112711571
2-(5-ethoxy-2,3-dihydro-1H-indol-3-yl)ethanamine
CID 82276688
5-chloro-3-(cyclopentylmethyl)-2,3-dihydro-1H-indole
CID 106985998
methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate
CID 70304985
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
ethyl 2-(6-propyl-1,2,3,4-tetrahydroquinolin-4-yl)acetate
CID 165473127
ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
CID 92525482

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate (CID 70824239) is ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate is CCOC(=O)CCC1CNc2ccc(Cl)cc21.
What is the InChIKey of ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate?
The InChIKey is NHEVMJHJMRHQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-13(16)6-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-5,7,9,15H,2-3,6,8H2,1H3.
What are the key properties of ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate?
ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate has a molecular weight of 253.73 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 70824239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).