butyl 2-dodecyl-1H-indole-6-carboxylate

C25H39NO2 — CID 12799939

IUPACbutyl 2-dodecyl-1H-indole-6-carboxylate
SMILESCCCCCCCCCCCCc1cc2ccc(C(=O)OCCCC)cc2[nH]1
InChIInChI=1S/C25H39NO2/c1-3-5-7-8-9-10-11-12-13-14-15-23-19-21-16-17-22(20-24(21)26-23)25(27)28-18-6-4-2/h16-17,19-20,26H,3-15,18H2,1-2H3
InChIKeyPQVSYVCQNJONIF-UHFFFAOYSA-N
MW385.59 g/mol
LogP7.59
Rot. Bonds15

About butyl 2-dodecyl-1H-indole-6-carboxylate

butyl 2-dodecyl-1H-indole-6-carboxylate (PubChem CID 12799939) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is butyl 2-dodecyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-dodecyl-1H-indole-6-carboxylate
PubChem CID12799939
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Namebutyl 2-dodecyl-1H-indole-6-carboxylate
SMILESCCCCCCCCCCCCc1cc2ccc(C(=O)OCCCC)cc2[nH]1
InChIInChI=1S/C25H39NO2/c1-3-5-7-8-9-10-11-12-13-14-15-23-19-21-16-17-22(20-24(21)26-23)25(27)28-18-6-4-2/h16-17,19-20,26H,3-15,18H2,1-2H3
InChIKeyPQVSYVCQNJONIF-UHFFFAOYSA-N
XLogP7.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.59
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

ethyl 2-heptyl-1H-indole-6-carboxylate
CID 12799931
ethyl 2-undecyl-1H-indole-6-carboxylate
CID 12799929
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
hexyl 1H-indole-5-carboxylate
CID 90708672
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111

Frequently Asked Questions

What is the IUPAC name of butyl 2-dodecyl-1H-indole-6-carboxylate?
The IUPAC name of butyl 2-dodecyl-1H-indole-6-carboxylate (CID 12799939) is butyl 2-dodecyl-1H-indole-6-carboxylate.
What is the SMILES notation for butyl 2-dodecyl-1H-indole-6-carboxylate?
The canonical SMILES for butyl 2-dodecyl-1H-indole-6-carboxylate is CCCCCCCCCCCCc1cc2ccc(C(=O)OCCCC)cc2[nH]1.
What is the InChIKey of butyl 2-dodecyl-1H-indole-6-carboxylate?
The InChIKey is PQVSYVCQNJONIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-3-5-7-8-9-10-11-12-13-14-15-23-19-21-16-17-22(20-24(21)26-23)25(27)28-18-6-4-2/h16-17,19-20,26H,3-15,18H2,1-2H3.
What are the key properties of butyl 2-dodecyl-1H-indole-6-carboxylate?
butyl 2-dodecyl-1H-indole-6-carboxylate has a molecular weight of 385.59 g/mol, XLogP of 7.59, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-dodecyl-1H-indole-6-carboxylate is sourced from PubChem (CID 12799939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).