methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate

C21H25BrClNO2 — CID 122371286

IUPACmethyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate
SMILESCOC(=O)c1c2c(n(CCCCCCl)c1-c1ccc(Br)cc1)CCCC2
InChIInChI=1S/C21H25BrClNO2/c1-26-21(25)19-17-7-3-4-8-18(17)24(14-6-2-5-13-23)20(19)15-9-11-16(22)12-10-15/h9-12H,2-8,13-14H2,1H3
InChIKeySCAXDCVIBUZAHU-UHFFFAOYSA-N
MW438.79 g/mol
LogP5.99
Rot. Bonds7

About methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate

methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate (PubChem CID 122371286) has the molecular formula C21H25BrClNO2 and a molecular weight of 438.79 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate
PubChem CID122371286
Molecular FormulaC21H25BrClNO2
Molecular Weight438.79 g/mol
Exact Mass437.08
IUPAC Namemethyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate
SMILESCOC(=O)c1c2c(n(CCCCCCl)c1-c1ccc(Br)cc1)CCCC2
InChIInChI=1S/C21H25BrClNO2/c1-26-21(25)19-17-7-3-4-8-18(17)24(14-6-2-5-13-23)20(19)15-9-11-16(22)12-10-15/h9-12H,2-8,13-14H2,1H3
InChIKeySCAXDCVIBUZAHU-UHFFFAOYSA-N
XLogP5.99
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 55.99
H-Bond Donors ≤ 50
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

methyl 9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 23938891
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924334
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924342
3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid
CID 19257159
ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 143849916
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
4-chlorobutyl 4-bromobenzoate
CID 16743393
methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225243
dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 122233768
5-(4-bromophenyl)-1-(3-methoxypropyl)-2,4-dimethylpyrrole-3-carboxamide
CID 5020639
methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154360
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate (CID 122371286) is methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate is COC(=O)c1c2c(n(CCCCCCl)c1-c1ccc(Br)cc1)CCCC2.
What is the InChIKey of methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate?
The InChIKey is SCAXDCVIBUZAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClNO2/c1-26-21(25)19-17-7-3-4-8-18(17)24(14-6-2-5-13-23)20(19)15-9-11-16(22)12-10-15/h9-12H,2-8,13-14H2,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate?
methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate has a molecular weight of 438.79 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-1-(5-chloropentyl)-4,5,6,7-tetrahydroindole-3-carboxylate is sourced from PubChem (CID 122371286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).