2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid

C21H21N3O3 — CID 118897477

IUPAC2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccccc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C21H21N3O3/c1-27-19-5-3-2-4-16(19)15-6-9-22-21-17(15)12-18(23-21)14-7-10-24(11-8-14)13-20(25)26/h2-7,9,12H,8,10-11,13H2,1H3,(H,22,23)(H,25,26)
InChIKeyKTBVLSNSYQFORY-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid

2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 118897477) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
PubChem CID118897477
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccccc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C21H21N3O3/c1-27-19-5-3-2-4-16(19)15-6-9-22-21-17(15)12-18(23-21)14-7-10-24(11-8-14)13-20(25)26/h2-7,9,12H,8,10-11,13H2,1H3,(H,22,23)(H,25,26)
InChIKeyKTBVLSNSYQFORY-UHFFFAOYSA-N
XLogP3.41
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139208110
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827
2-[4-[4-(4,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 90419948
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 90420458
(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 90420347
2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid
CID 118897322
N-(1,1-dioxothiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 118897389
N-(1,1-dihydroxythiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 118897388
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridin-1-yl]acetic acid
CID 90411963
2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 90419880

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 118897477) is 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is COc1ccccc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The InChIKey is KTBVLSNSYQFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-19-5-3-2-4-16(19)15-6-9-22-21-17(15)12-18(23-21)14-7-10-24(11-8-14)13-20(25)26/h2-7,9,12H,8,10-11,13H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 363.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 118897477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).