2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid

C31H27N3O5 — CID 11562679

IUPAC2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(Cc1ccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)cc1)NC(COCc1ccccc1)C(=O)O
InChIInChI=1S/C31H27N3O5/c35-29(34-28(31(37)38)19-39-18-21-5-2-1-3-6-21)15-20-9-11-22(12-10-20)24-7-4-8-25(30(24)36)27-16-23-17-32-14-13-26(23)33-27/h1-14,16-17,28,33,36H,15,18-19H2,(H,34,35)(H,37,38)
InChIKeyDRCSZBINPRAQKD-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.93
Rot. Bonds10

About 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid

2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 11562679) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID11562679
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(Cc1ccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)cc1)NC(COCc1ccccc1)C(=O)O
InChIInChI=1S/C31H27N3O5/c35-29(34-28(31(37)38)19-39-18-21-5-2-1-3-6-21)15-20-9-11-22(12-10-20)24-7-4-8-25(30(24)36)27-16-23-17-32-14-13-26(23)33-27/h1-14,16-17,28,33,36H,15,18-19H2,(H,34,35)(H,37,38)
InChIKeyDRCSZBINPRAQKD-UHFFFAOYSA-N
XLogP4.93
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid (CID 11562679) is 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid is O=C(Cc1ccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)cc1)NC(COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is DRCSZBINPRAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5/c35-29(34-28(31(37)38)19-39-18-21-5-2-1-3-6-21)15-20-9-11-22(12-10-20)24-7-4-8-25(30(24)36)27-16-23-17-32-14-13-26(23)33-27/h1-14,16-17,28,33,36H,15,18-19H2,(H,34,35)(H,37,38).
What are the key properties of 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid?
2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]acetyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 11562679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).