ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate

C14H14ClNO3 — CID 122192007

IUPACethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CC
InChIInChI=1S/C14H14ClNO3/c1-3-11(17)12-9-6-5-8(15)7-10(9)16-13(12)14(18)19-4-2/h5-7,16H,3-4H2,1-2H3
InChIKeyGSNZUNBRNPCWHS-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.59
Rot. Bonds4

About ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate

ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate (PubChem CID 122192007) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
PubChem CID122192007
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Nameethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CC
InChIInChI=1S/C14H14ClNO3/c1-3-11(17)12-9-6-5-8(15)7-10(9)16-13(12)14(18)19-4-2/h5-7,16H,3-4H2,1-2H3
InChIKeyGSNZUNBRNPCWHS-UHFFFAOYSA-N
XLogP3.59
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 3-(3-bromophenyl)sulfanyl-6-chloro-1H-indole-2-carboxylate
CID 66765354
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155528084
ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155551132
diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate
CID 23003454
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate (CID 122192007) is ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CC.
What is the InChIKey of ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate?
The InChIKey is GSNZUNBRNPCWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-3-11(17)12-9-6-5-8(15)7-10(9)16-13(12)14(18)19-4-2/h5-7,16H,3-4H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate?
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate has a molecular weight of 279.72 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate is sourced from PubChem (CID 122192007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).