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

C25H25Br2ClN2O4 — CID 158405080

IUPAC6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate
SMILESCC(C)n1cc(Cl)c2c(C(=O)O)cc(Br)cc21.COC(=O)c1cc(Br)cc2c1ccn2C(C)C
InChIInChI=1S/C13H14BrNO2.C12H11BrClNO2/c1-8(2)15-5-4-10-11(13(16)17-3)6-9(14)7-12(10)15;1-6(2)15-5-9(14)11-8(12(16)17)3-7(13)4-10(11)15/h4-8H,1-3H3;3-6H,1-2H3,(H,16,17)
InChIKeyGYOWWCMUVGJJLY-UHFFFAOYSA-N
MW612.75 g/mol
LogP8.11
Rot. Bonds4

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

6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate (PubChem CID 158405080) has the molecular formula C25H25Br2ClN2O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate.

Molecular Properties

Compound Name6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate
PubChem CID158405080
Molecular FormulaC25H25Br2ClN2O4
Molecular Weight612.75 g/mol
Exact Mass609.99
IUPAC Name6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate
SMILESCC(C)n1cc(Cl)c2c(C(=O)O)cc(Br)cc21.COC(=O)c1cc(Br)cc2c1ccn2C(C)C
InChIInChI=1S/C13H14BrNO2.C12H11BrClNO2/c1-8(2)15-5-4-10-11(13(16)17-3)6-9(14)7-12(10)15;1-6(2)15-5-9(14)11-8(12(16)17)3-7(13)4-10(11)15/h4-8H,1-3H3;3-6H,1-2H3,(H,16,17)
InChIKeyGYOWWCMUVGJJLY-UHFFFAOYSA-N
XLogP8.11
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium;6-bromo-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate;hydroxide
CID 160554460
methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;3-methyl-1-propan-2-yl-6-propylindole-4-carboxylic acid
CID 158135965
6-iodo-1-propan-2-ylindole-4-carboxylic acid
CID 67469165
6-ethyl-1-propan-2-ylindole-4-carboxylic acid
CID 123691818
6-bromo-N-(2-methoxyethyl)-1-propan-2-ylindole-3-carboxamide
CID 172674648
6-bromo-3-formyl-2-methyl-1-propan-2-ylindole-4-carboxylic acid
CID 172862007
methyl 6-bromo-1-[tri(propan-2-yl)-λ4-sulfanyl]indole-3-carboxylate
CID 155401651
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 147382710
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
CID 22497218
6-bromo-N-(oxan-4-yl)-1-propan-2-ylindole-3-carboxamide
CID 172674658
methyl 6-bromopyrazolo[1,5-a]pyridine-4-carboxylate
CID 168948261
6-bromo-N-[(6-methyl-2-oxo-4-phenyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 54670264

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate?
The IUPAC name of 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate (CID 158405080) is 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate.
What is the SMILES notation for 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate?
The canonical SMILES for 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate is CC(C)n1cc(Cl)c2c(C(=O)O)cc(Br)cc21.COC(=O)c1cc(Br)cc2c1ccn2C(C)C.
What is the InChIKey of 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate?
The InChIKey is GYOWWCMUVGJJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2.C12H11BrClNO2/c1-8(2)15-5-4-10-11(13(16)17-3)6-9(14)7-12(10)15;1-6(2)15-5-9(14)11-8(12(16)17)3-7(13)4-10(11)15/h4-8H,1-3H3;3-6H,1-2H3,(H,16,17).
What are the key properties of 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate?
6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate has a molecular weight of 612.75 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-1-propan-2-ylindole-4-carboxylic acid;methyl 6-bromo-1-propan-2-ylindole-4-carboxylate is sourced from PubChem (CID 158405080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).