2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid

C27H23N3O4 — CID 167505142

IUPAC2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Cn2ccc(-c3cccc(Oc4ccc5[nH]ccc5c4CO)c3)n2)c1
InChIInChI=1S/C27H23N3O4/c31-17-23-22-9-11-28-25(22)7-8-26(23)34-21-6-2-5-20(15-21)24-10-12-30(29-24)16-19-4-1-3-18(13-19)14-27(32)33/h1-13,15,28,31H,14,16-17H2,(H,32,33)
InChIKeyQKWLTGZKWZMOIE-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.99
Rot. Bonds8

About 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid

2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid (PubChem CID 167505142) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid
PubChem CID167505142
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Cn2ccc(-c3cccc(Oc4ccc5[nH]ccc5c4CO)c3)n2)c1
InChIInChI=1S/C27H23N3O4/c31-17-23-22-9-11-28-25(22)7-8-26(23)34-21-6-2-5-20(15-21)24-10-12-30(29-24)16-19-4-1-3-18(13-19)14-27(32)33/h1-13,15,28,31H,14,16-17H2,(H,32,33)
InChIKeyQKWLTGZKWZMOIE-UHFFFAOYSA-N
XLogP4.99
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate
CID 167505478
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
CID 167504521
[2-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-phenylmethanol
CID 167504498
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
CID 167504747
methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
CID 167504668
3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[(3,4-dichlorophenyl)methyl]pyrazole
CID 5112496
2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole
CID 70295344
2-[3-[3-(2,4-difluorophenyl)phenoxy]phenyl]acetic acid
CID 59803406
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
CID 167505801

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid (CID 167505142) is 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid is O=C(O)Cc1cccc(Cn2ccc(-c3cccc(Oc4ccc5[nH]ccc5c4CO)c3)n2)c1.
What is the InChIKey of 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid?
The InChIKey is QKWLTGZKWZMOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-17-23-22-9-11-28-25(22)7-8-26(23)34-21-6-2-5-20(15-21)24-10-12-30(29-24)16-19-4-1-3-18(13-19)14-27(32)33/h1-13,15,28,31H,14,16-17H2,(H,32,33).
What are the key properties of 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid?
2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid has a molecular weight of 453.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 167505142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).