1-bromobutyl 1H-indole-5-carboxylate

C13H14BrNO2 — CID 70108962

IUPAC1-bromobutyl 1H-indole-5-carboxylate
SMILESCCCC(Br)OC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H14BrNO2/c1-2-3-12(14)17-13(16)10-4-5-11-9(8-10)6-7-15-11/h4-8,12,15H,2-3H2,1H3
InChIKeyDLPXTBDJCGTNAA-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.85
Rot. Bonds4

About 1-bromobutyl 1H-indole-5-carboxylate

1-bromobutyl 1H-indole-5-carboxylate (PubChem CID 70108962) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-bromobutyl 1H-indole-5-carboxylate.

Molecular Properties

Compound Name1-bromobutyl 1H-indole-5-carboxylate
PubChem CID70108962
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-bromobutyl 1H-indole-5-carboxylate
SMILESCCCC(Br)OC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H14BrNO2/c1-2-3-12(14)17-13(16)10-4-5-11-9(8-10)6-7-15-11/h4-8,12,15H,2-3H2,1H3
InChIKeyDLPXTBDJCGTNAA-UHFFFAOYSA-N
XLogP3.85
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1H-indole-5-carboxylate
CID 90708672
N-hexan-3-yl-1H-indole-5-carboxamide
CID 63718470
2-[(1H-indole-5-carbonylamino)methyl]pentanoic acid
CID 65223413
1-(1H-indol-5-yl)-4-methylpentan-1-one
CID 10976846
N-octan-2-yl-1H-indole-5-carboxamide
CID 63716567
2-(1H-indol-5-yloxycarbonyl)pentanoic acid
CID 130275684
N-(1-aminohexan-2-yl)-1H-indole-5-carboxamide
CID 80697182
N-butyl-N-methyl-1H-indole-5-carboxamide
CID 63717689
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
chloro 1H-indole-6-carboxylate
CID 175606503
N-(3-ethoxyphenyl)-1H-indole-5-carboxamide
CID 63718266
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551

Frequently Asked Questions

What is the IUPAC name of 1-bromobutyl 1H-indole-5-carboxylate?
The IUPAC name of 1-bromobutyl 1H-indole-5-carboxylate (CID 70108962) is 1-bromobutyl 1H-indole-5-carboxylate.
What is the SMILES notation for 1-bromobutyl 1H-indole-5-carboxylate?
The canonical SMILES for 1-bromobutyl 1H-indole-5-carboxylate is CCCC(Br)OC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-bromobutyl 1H-indole-5-carboxylate?
The InChIKey is DLPXTBDJCGTNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-3-12(14)17-13(16)10-4-5-11-9(8-10)6-7-15-11/h4-8,12,15H,2-3H2,1H3.
What are the key properties of 1-bromobutyl 1H-indole-5-carboxylate?
1-bromobutyl 1H-indole-5-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutyl 1H-indole-5-carboxylate is sourced from PubChem (CID 70108962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).