methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate

C17H18ClN3O2 — CID 10853996

IUPACmethyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cn3ccnc3)cn(CCCCl)c2c1
InChIInChI=1S/C17H18ClN3O2/c1-23-17(22)13-3-4-15-14(10-20-8-6-19-12-20)11-21(7-2-5-18)16(15)9-13/h3-4,6,8-9,11-12H,2,5,7,10H2,1H3
InChIKeyUOMSGLHRTOEYKF-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.30
Rot. Bonds6

About methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate

methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate (PubChem CID 10853996) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate
PubChem CID10853996
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Namemethyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cn3ccnc3)cn(CCCCl)c2c1
InChIInChI=1S/C17H18ClN3O2/c1-23-17(22)13-3-4-15-14(10-20-8-6-19-12-20)11-21(7-2-5-18)16(15)9-13/h3-4,6,8-9,11-12H,2,5,7,10H2,1H3
InChIKeyUOMSGLHRTOEYKF-UHFFFAOYSA-N
XLogP3.30
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
methyl 3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]-4-methoxybenzoate
CID 100539709
3-[5-bromo-3-(imidazol-1-ylmethyl)indol-1-yl]-N-pyridin-2-ylpropanamide
CID 23456684
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid
CID 10578211
(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione
CID 23456724
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
methyl 4-amino-2-butyl-1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289829
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
methyl 6-(3-imidazol-1-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylate
CID 71600958
methyl 5-methylpyrido[4,3-b]indole-7-carboxylate
CID 116986202

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
The IUPAC name of methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate (CID 10853996) is methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate is COC(=O)c1ccc2c(Cn3ccnc3)cn(CCCCl)c2c1.
What is the InChIKey of methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
The InChIKey is UOMSGLHRTOEYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-23-17(22)13-3-4-15-14(10-20-8-6-19-12-20)11-21(7-2-5-18)16(15)9-13/h3-4,6,8-9,11-12H,2,5,7,10H2,1H3.
What are the key properties of methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate?
methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloropropyl)-3-(imidazol-1-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 10853996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).