4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

C28H28N4O5 — CID 177057695

IUPAC4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCOc1ccc(CN2CCN(C(=O)CO)CC2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIInChI=1S/C28H28N4O5/c1-37-25-7-2-18(16-31-10-12-32(13-11-31)26(34)17-33)14-23(25)24-15-22-21(8-9-29-27(22)30-24)19-3-5-20(6-4-19)28(35)36/h2-9,14-15,33H,10-13,16-17H2,1H3,(H,29,30)(H,35,36)
InChIKeyPHAJGSOGNLGGMR-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.24
Rot. Bonds7

About 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid

4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 177057695) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID177057695
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
SMILESCOc1ccc(CN2CCN(C(=O)CO)CC2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIInChI=1S/C28H28N4O5/c1-37-25-7-2-18(16-31-10-12-32(13-11-31)26(34)17-33)14-23(25)24-15-22-21(8-9-29-27(22)30-24)19-3-5-20(6-4-19)28(35)36/h2-9,14-15,33H,10-13,16-17H2,1H3,(H,29,30)(H,35,36)
InChIKeyPHAJGSOGNLGGMR-UHFFFAOYSA-N
XLogP3.24
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 162650956
4-[2-[5-[[(1-cyanoazetidin-3-yl)amino]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 177057682
4-[2-[5-[2-(cyanoamino)ethoxy]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 177057688
4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
CID 162646681
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58285187
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591
2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 118897477
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid (CID 177057695) is 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is COc1ccc(CN2CCN(C(=O)CO)CC2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
The InChIKey is PHAJGSOGNLGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-37-25-7-2-18(16-31-10-12-32(13-11-31)26(34)17-33)14-23(25)24-15-22-21(8-9-29-27(22)30-24)19-3-5-20(6-4-19)28(35)36/h2-9,14-15,33H,10-13,16-17H2,1H3,(H,29,30)(H,35,36).
What are the key properties of 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid?
4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 500.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 177057695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).