benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate

C21H22ClNO3 — CID 23393880

IUPACbenzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(OCCCCCl)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-15-20(21(24)26-14-16-7-3-2-4-8-16)18-13-17(9-10-19(18)23-15)25-12-6-5-11-22/h2-4,7-10,13,23H,5-6,11-12,14H2,1H3
InChIKeyZYBDHVVYOABPRW-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.23
Rot. Bonds8

About benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate

benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate (PubChem CID 23393880) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
PubChem CID23393880
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Namebenzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(OCCCCCl)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22ClNO3/c1-15-20(21(24)26-14-16-7-3-2-4-8-16)18-13-17(9-10-19(18)23-15)25-12-6-5-11-22/h2-4,7-10,13,23H,5-6,11-12,14H2,1H3
InChIKeyZYBDHVVYOABPRW-UHFFFAOYSA-N
XLogP5.23
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate
CID 142169856
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566619
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 18677983

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate (CID 23393880) is benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(OCCCCCl)cc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate?
The InChIKey is ZYBDHVVYOABPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-15-20(21(24)26-14-16-7-3-2-4-8-16)18-13-17(9-10-19(18)23-15)25-12-6-5-11-22/h2-4,7-10,13,23H,5-6,11-12,14H2,1H3.
What are the key properties of benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate?
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 23393880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).