methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid

C30H37BrN2O4 — CID 158135965

IUPACmethyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid
SMILESCCCc1cc(C(=O)O)c2c(C)cn(C(C)C)c2c1.COC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C
InChIInChI=1S/C16H21NO2.C14H16BrNO2/c1-5-6-12-7-13(16(18)19)15-11(4)9-17(10(2)3)14(15)8-12;1-8(2)16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16/h7-10H,5-6H2,1-4H3,(H,18,19);5-8H,1-4H3
InChIKeyFTIVLHMYMRXGBE-UHFFFAOYSA-N
MW569.54 g/mol
LogP8.26
Rot. Bonds6

About methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid

methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid (PubChem CID 158135965) has the molecular formula C30H37BrN2O4 and a molecular weight of 569.54 g/mol. Its IUPAC name is methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid
PubChem CID158135965
Molecular FormulaC30H37BrN2O4
Molecular Weight569.54 g/mol
Exact Mass568.19
IUPAC Namemethyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid
SMILESCCCc1cc(C(=O)O)c2c(C)cn(C(C)C)c2c1.COC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C
InChIInChI=1S/C16H21NO2.C14H16BrNO2/c1-5-6-12-7-13(16(18)19)15-11(4)9-17(10(2)3)14(15)8-12;1-8(2)16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16/h7-10H,5-6H2,1-4H3,(H,18,19);5-8H,1-4H3
InChIKeyFTIVLHMYMRXGBE-UHFFFAOYSA-N
XLogP8.26
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate
CID 158405080
6-cyano-3-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 67468089
sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
CID 160554460
6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 118327095
methyl 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanylindole-4-carboxylate
CID 142345705
sodium;dimethyl 4-propylbenzene-1,2-dicarboxylate;4-propylphthalic acid;hydroxide
CID 160669639
6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 172862007
methyl 5-bromo-3-methoxy-2-pentylbenzoate
CID 46846009
1-butan-2-yl-3-methylindole-4-carboxylic acid
CID 123148574
5-ethyl-1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83946165
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid?
The IUPAC name of methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid (CID 158135965) is methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid.
What is the SMILES notation for methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid?
The canonical SMILES for methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid is CCCc1cc(C(=O)O)c2c(C)cn(C(C)C)c2c1.COC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C.
What is the InChIKey of methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid?
The InChIKey is FTIVLHMYMRXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C14H16BrNO2/c1-5-6-12-7-13(16(18)19)15-11(4)9-17(10(2)3)14(15)8-12;1-8(2)16-7-9(3)13-11(14(17)18-4)5-10(15)6-12(13)16/h7-10H,5-6H2,1-4H3,(H,18,19);5-8H,1-4H3.
What are the key properties of methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid?
methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid has a molecular weight of 569.54 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid is sourced from PubChem (CID 158135965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).