butyl 3-chloro-1H-indole-5-carboxylate

C13H14ClNO2 — CID 174487827

IUPACbutyl 3-chloro-1H-indole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2[nH]cc(Cl)c2c1
InChIInChI=1S/C13H14ClNO2/c1-2-3-6-17-13(16)9-4-5-12-10(7-9)11(14)8-15-12/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyOLOPYDGVVCODGK-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.78
Rot. Bonds4

About butyl 3-chloro-1H-indole-5-carboxylate

butyl 3-chloro-1H-indole-5-carboxylate (PubChem CID 174487827) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is butyl 3-chloro-1H-indole-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-chloro-1H-indole-5-carboxylate
PubChem CID174487827
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namebutyl 3-chloro-1H-indole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2[nH]cc(Cl)c2c1
InChIInChI=1S/C13H14ClNO2/c1-2-3-6-17-13(16)9-4-5-12-10(7-9)11(14)8-15-12/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyOLOPYDGVVCODGK-UHFFFAOYSA-N
XLogP3.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptyl 3,4-dichlorobenzoate
CID 122397829
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
3-chloro-5-[(E)-4-ethyloct-3-en-3-yl]-1H-indole
CID 167255499
hexyl 1H-indole-5-carboxylate
CID 90708672
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
CID 117387028
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840

Frequently Asked Questions

What is the IUPAC name of butyl 3-chloro-1H-indole-5-carboxylate?
The IUPAC name of butyl 3-chloro-1H-indole-5-carboxylate (CID 174487827) is butyl 3-chloro-1H-indole-5-carboxylate.
What is the SMILES notation for butyl 3-chloro-1H-indole-5-carboxylate?
The canonical SMILES for butyl 3-chloro-1H-indole-5-carboxylate is CCCCOC(=O)c1ccc2[nH]cc(Cl)c2c1.
What is the InChIKey of butyl 3-chloro-1H-indole-5-carboxylate?
The InChIKey is OLOPYDGVVCODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-3-6-17-13(16)9-4-5-12-10(7-9)11(14)8-15-12/h4-5,7-8,15H,2-3,6H2,1H3.
What are the key properties of butyl 3-chloro-1H-indole-5-carboxylate?
butyl 3-chloro-1H-indole-5-carboxylate has a molecular weight of 251.71 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-chloro-1H-indole-5-carboxylate is sourced from PubChem (CID 174487827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).