2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid

C19H15BrClNO5 — CID 142758105

IUPAC2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CO)n(C(=O)c3ccc(Cl)cc3)c2cc1Br
InChIInChI=1S/C19H15BrClNO5/c1-27-17-6-12-13(7-18(24)25)16(9-23)22(15(12)8-14(17)20)19(26)10-2-4-11(21)5-3-10/h2-6,8,23H,7,9H2,1H3,(H,24,25)
InChIKeyQQZMQKAAAZXMMZ-UHFFFAOYSA-N
MW452.69 g/mol
LogP3.87
Rot. Bonds5

About 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid

2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid (PubChem CID 142758105) has the molecular formula C19H15BrClNO5 and a molecular weight of 452.69 g/mol. Its IUPAC name is 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid
PubChem CID142758105
Molecular FormulaC19H15BrClNO5
Molecular Weight452.69 g/mol
Exact Mass450.98
IUPAC Name2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CO)n(C(=O)c3ccc(Cl)cc3)c2cc1Br
InChIInChI=1S/C19H15BrClNO5/c1-27-17-6-12-13(7-18(24)25)16(9-23)22(15(12)8-14(17)20)19(26)10-2-4-11(21)5-3-10/h2-6,8,23H,7,9H2,1H3,(H,24,25)
InChIKeyQQZMQKAAAZXMMZ-UHFFFAOYSA-N
XLogP3.87
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[[2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485462
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 18453961
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid
CID 70878343
2-(2-bromo-4-chloro-6-methoxyphenyl)acetic acid
CID 84811631
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453555
N-butan-2-yl-2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 69486050
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
CID 18453950
3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87893501
2-[6-chloro-1-(5-fluorothiophene-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453737

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid?
The IUPAC name of 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid (CID 142758105) is 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(CO)n(C(=O)c3ccc(Cl)cc3)c2cc1Br.
What is the InChIKey of 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid?
The InChIKey is QQZMQKAAAZXMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO5/c1-27-17-6-12-13(7-18(24)25)16(9-23)22(15(12)8-14(17)20)19(26)10-2-4-11(21)5-3-10/h2-6,8,23H,7,9H2,1H3,(H,24,25).
What are the key properties of 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid?
2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid has a molecular weight of 452.69 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid is sourced from PubChem (CID 142758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).