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

C23H32ClNO3 — CID 122192011

IUPACethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
SMILESCCCCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C23H32ClNO3/c1-3-5-6-7-8-9-10-11-12-13-20(26)21-18-15-14-17(24)16-19(18)25-22(21)23(27)28-4-2/h14-16,25H,3-13H2,1-2H3
InChIKeyPSKMOOKNGJDWOM-UHFFFAOYSA-N
MW405.97 g/mol
LogP7.10
Rot. Bonds13

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

ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate (PubChem CID 122192011) has the molecular formula C23H32ClNO3 and a molecular weight of 405.97 g/mol. Its IUPAC name is ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
PubChem CID122192011
Molecular FormulaC23H32ClNO3
Molecular Weight405.97 g/mol
Exact Mass405.21
IUPAC Nameethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
SMILESCCCCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C23H32ClNO3/c1-3-5-6-7-8-9-10-11-12-13-20(26)21-18-15-14-17(24)16-19(18)25-22(21)23(27)28-4-2/h14-16,25H,3-13H2,1-2H3
InChIKeyPSKMOOKNGJDWOM-UHFFFAOYSA-N
XLogP7.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155528084
1-(6-chloro-1H-indol-3-yl)heptan-1-one
CID 114752147
1-(6-chloro-1H-indol-3-yl)octan-1-one
CID 43341995
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
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155551132
1-(5-chloro-1H-indol-2-yl)heptan-1-one
CID 66777278

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate (CID 122192011) is ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate is CCCCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12.
What is the InChIKey of ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate?
The InChIKey is PSKMOOKNGJDWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO3/c1-3-5-6-7-8-9-10-11-12-13-20(26)21-18-15-14-17(24)16-19(18)25-22(21)23(27)28-4-2/h14-16,25H,3-13H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate?
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate has a molecular weight of 405.97 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate is sourced from PubChem (CID 122192011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).