4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C22H23N3O3 — CID 122602840

IUPAC4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCCOc1cccc(-c2cnc3[nH]cc(C4=CCN(C(=O)O)CC4)c3c2)c1
InChIInChI=1S/C22H23N3O3/c1-2-10-28-18-5-3-4-16(11-18)17-12-19-20(14-24-21(19)23-13-17)15-6-8-25(9-7-15)22(26)27/h3-6,11-14H,2,7-10H2,1H3,(H,23,24)(H,26,27)
InChIKeyLRMKYIAKESGQGM-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.79
Rot. Bonds5

About 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 122602840) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID122602840
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCCOc1cccc(-c2cnc3[nH]cc(C4=CCN(C(=O)O)CC4)c3c2)c1
InChIInChI=1S/C22H23N3O3/c1-2-10-28-18-5-3-4-16(11-18)17-12-19-20(14-24-21(19)23-13-17)15-6-8-25(9-7-15)22(26)27/h3-6,11-14H,2,7-10H2,1H3,(H,23,24)(H,26,27)
InChIKeyLRMKYIAKESGQGM-UHFFFAOYSA-N
XLogP4.79
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 122602840) is 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCCOc1cccc(-c2cnc3[nH]cc(C4=CCN(C(=O)O)CC4)c3c2)c1.
What is the InChIKey of 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LRMKYIAKESGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-10-28-18-5-3-4-16(11-18)17-12-19-20(14-24-21(19)23-13-17)15-6-8-25(9-7-15)22(26)27/h3-6,11-14H,2,7-10H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 122602840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).