methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate

C17H18BrNO2S — CID 142345705

IUPACmethyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate
SMILESC=CCC1(Sn2cc(C)c3c(C(=O)OC)cc(Br)cc32)CC1
InChIInChI=1S/C17H18BrNO2S/c1-4-5-17(6-7-17)22-19-10-11(2)15-13(16(20)21-3)8-12(18)9-14(15)19/h4,8-10H,1,5-7H2,2-3H3
InChIKeyHSXGJHBAGVCFHM-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.10
Rot. Bonds5

About methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate

methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate (PubChem CID 142345705) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate
PubChem CID142345705
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Namemethyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate
SMILESC=CCC1(Sn2cc(C)c3c(C(=O)OC)cc(Br)cc32)CC1
InChIInChI=1S/C17H18BrNO2S/c1-4-5-17(6-7-17)22-19-10-11(2)15-13(16(20)21-3)8-12(18)9-14(15)19/h4,8-10H,1,5-7H2,2-3H3
InChIKeyHSXGJHBAGVCFHM-UHFFFAOYSA-N
XLogP5.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid
CID 158135965
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 3,6-dibromo-1H-indole-4-carboxylate
CID 126970229
methyl 6-bromo-3-formyl-1H-indole-4-carboxylate
CID 91933768
methyl 6-bromo-3-formyl-2H-indazole-4-carboxylate
CID 24728090
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882
methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
CID 59353846
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate
CID 135150551
ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
CID 145305093

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate?
The IUPAC name of methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate (CID 142345705) is methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate?
The canonical SMILES for methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate is C=CCC1(Sn2cc(C)c3c(C(=O)OC)cc(Br)cc32)CC1.
What is the InChIKey of methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate?
The InChIKey is HSXGJHBAGVCFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-4-5-17(6-7-17)22-19-10-11(2)15-13(16(20)21-3)8-12(18)9-14(15)19/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate?
methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate has a molecular weight of 380.31 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate is sourced from PubChem (CID 142345705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).