2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid

C18H14BrNO5 — CID 3633848

IUPAC2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1[nH]c2ccc(C(=O)O)cc2c1CC(=O)O
InChIInChI=1S/C18H14BrNO5/c1-25-15-5-3-10(19)7-13(15)17-12(8-16(21)22)11-6-9(18(23)24)2-4-14(11)20-17/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24)
InChIKeyLTVQGOASSSZSRR-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.93
Rot. Bonds5

About 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid

2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid (PubChem CID 3633848) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
PubChem CID3633848
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1[nH]c2ccc(C(=O)O)cc2c1CC(=O)O
InChIInChI=1S/C18H14BrNO5/c1-25-15-5-3-10(19)7-13(15)17-12(8-16(21)22)11-6-9(18(23)24)2-4-14(11)20-17/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24)
InChIKeyLTVQGOASSSZSRR-UHFFFAOYSA-N
XLogP3.93
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
2-[2-(5-bromo-2-methoxyphenyl)-5-cyclohexyloxy-1H-indol-3-yl]acetic acid
CID 3894141
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
2-[2-(5-bromo-2-ethoxyphenyl)-5-tert-butyl-1H-indol-3-yl]acetic acid
CID 3309345
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 4588074
2-[2-(5-bromo-2-ethoxyphenyl)-5-butoxy-1H-indol-3-yl]acetic acid
CID 4218766
3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
CID 4683567
2-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 4645813
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3275365
3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
CID 3956737

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid (CID 3633848) is 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid is COc1ccc(Br)cc1-c1[nH]c2ccc(C(=O)O)cc2c1CC(=O)O.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid?
The InChIKey is LTVQGOASSSZSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c1-25-15-5-3-10(19)7-13(15)17-12(8-16(21)22)11-6-9(18(23)24)2-4-14(11)20-17/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid?
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid has a molecular weight of 404.22 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 3633848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).