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

C14H16ClNO3 — CID 90083059

IUPACethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCCO
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)13-10(4-3-7-17)11-8-9(15)5-6-12(11)16-13/h5-6,8,16-17H,2-4,7H2,1H3
InChIKeyMVIYLEAUOPOEPG-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.92
Rot. Bonds5

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

ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate (PubChem CID 90083059) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate
PubChem CID90083059
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCCO
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)13-10(4-3-7-17)11-8-9(15)5-6-12(11)16-13/h5-6,8,16-17H,2-4,7H2,1H3
InChIKeyMVIYLEAUOPOEPG-UHFFFAOYSA-N
XLogP2.92
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate (CID 90083059) is ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CCCO.
What is the InChIKey of ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate?
The InChIKey is MVIYLEAUOPOEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-19-14(18)13-10(4-3-7-17)11-8-9(15)5-6-12(11)16-13/h5-6,8,16-17H,2-4,7H2,1H3.
What are the key properties of ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate?
ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 90083059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).