4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

C29H31N3O4 — CID 162646982

IUPAC4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCOc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
InChIInChI=1S/C29H31N3O4/c1-18(2)23-15-20(5-6-22(23)29(33)34)21-8-9-30-28-24(21)16-26(31-28)25-14-19(4-7-27(25)35-3)17-32-10-12-36-13-11-32/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyIIELWRKALXQOOB-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.56
Rot. Bonds7

About 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162646982) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
PubChem CID162646982
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCOc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
InChIInChI=1S/C29H31N3O4/c1-18(2)23-15-20(5-6-22(23)29(33)34)21-8-9-30-28-24(21)16-26(31-28)25-14-19(4-7-27(25)35-3)17-32-10-12-36-13-11-32/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyIIELWRKALXQOOB-UHFFFAOYSA-N
XLogP5.56
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (CID 162646982) is 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is COc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is IIELWRKALXQOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-18(2)23-15-20(5-6-22(23)29(33)34)21-8-9-30-28-24(21)16-26(31-28)25-14-19(4-7-27(25)35-3)17-32-10-12-36-13-11-32/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,30,31)(H,33,34).
What are the key properties of 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 162646982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).