3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

C26H23BrN2O5 — CID 110160995

IUPAC3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(Br)cccc1C(=O)O
InChIInChI=1S/C26H23BrN2O5/c1-33-23-12-5-2-7-17(23)14-29(15-18-13-28-22-11-4-3-8-19(18)22)24(30)16-34-25-20(26(31)32)9-6-10-21(25)27/h2-13,28H,14-16H2,1H3,(H,31,32)
InChIKeyTWKDZQXZCAPBGP-UHFFFAOYSA-N
MW523.38 g/mol
LogP5.24
Rot. Bonds9

About 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid

3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 110160995) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
PubChem CID110160995
Molecular FormulaC26H23BrN2O5
Molecular Weight523.38 g/mol
Exact Mass522.08
IUPAC Name3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
SMILESCOc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(Br)cccc1C(=O)O
InChIInChI=1S/C26H23BrN2O5/c1-33-23-12-5-2-7-17(23)14-29(15-18-13-28-22-11-4-3-8-19(18)22)24(30)16-34-25-20(26(31)32)9-6-10-21(25)27/h2-13,28H,14-16H2,1H3,(H,31,32)
InChIKeyTWKDZQXZCAPBGP-UHFFFAOYSA-N
XLogP5.24
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[2-[(2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]benzoic acid
CID 110076852
2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
CID 110076958
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160992
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 54139796
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3422444
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 3703241
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 110733094
4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
CID 15549914
4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
CID 18709617
N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54347115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid (CID 110160995) is 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
The InChIKey is TWKDZQXZCAPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-33-23-12-5-2-7-17(23)14-29(15-18-13-28-22-11-4-3-8-19(18)22)24(30)16-34-25-20(26(31)32)9-6-10-21(25)27/h2-13,28H,14-16H2,1H3,(H,31,32).
What are the key properties of 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid?
3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 523.38 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 110160995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).