4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid

C27H24N4O4 — CID 159533614

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1cn([C@@H](C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C27H24N4O4/c1-15-25(17(3)35-30-15)19-11-21-22(20-9-8-18(27(32)33)12-24(20)34-4)14-31(26(21)29-13-19)16(2)23-7-5-6-10-28-23/h5-14,16H,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyMDHUIOSXVOBMML-INIZCTEOSA-N
MW468.51 g/mol
LogP5.69
Rot. Bonds6

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid (PubChem CID 159533614) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
PubChem CID159533614
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1cn([C@@H](C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C27H24N4O4/c1-15-25(17(3)35-30-15)19-11-21-22(20-9-8-18(27(32)33)12-24(20)34-4)14-31(26(21)29-13-19)16(2)23-7-5-6-10-28-23/h5-14,16H,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyMDHUIOSXVOBMML-INIZCTEOSA-N
XLogP5.69
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid (CID 159533614) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1cn([C@@H](C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid?
The InChIKey is MDHUIOSXVOBMML-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-15-25(17(3)35-30-15)19-11-21-22(20-9-8-18(27(32)33)12-24(20)34-4)14-31(26(21)29-13-19)16(2)23-7-5-6-10-28-23/h5-14,16H,1-4H3,(H,32,33)/t16-/m0/s1.
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 159533614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).