2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid

C17H13BrClNO4S — CID 67244955

IUPAC2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1Cl)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)s1
InChIInChI=1S/C17H13BrClNO4S/c1-8-9(7-14(21)22)15-10(3-4-11(24-2)16(15)19)20(8)17(23)12-5-6-13(18)25-12/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyPAEXVZYYUZQZHT-UHFFFAOYSA-N
MW442.72 g/mol
LogP4.75
Rot. Bonds4

About 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 67244955) has the molecular formula C17H13BrClNO4S and a molecular weight of 442.72 g/mol. Its IUPAC name is 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID67244955
Molecular FormulaC17H13BrClNO4S
Molecular Weight442.72 g/mol
Exact Mass440.94
IUPAC Name2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1Cl)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)s1
InChIInChI=1S/C17H13BrClNO4S/c1-8-9(7-14(21)22)15-10(3-4-11(24-2)16(15)19)20(8)17(23)12-5-6-13(18)25-12/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyPAEXVZYYUZQZHT-UHFFFAOYSA-N
XLogP4.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid (CID 67244955) is 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1Cl)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is PAEXVZYYUZQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO4S/c1-8-9(7-14(21)22)15-10(3-4-11(24-2)16(15)19)20(8)17(23)12-5-6-13(18)25-12/h3-6H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 442.72 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophene-2-carbonyl)-4-chloro-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 67244955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).