2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid

C27H21N3O5 — CID 90747773

IUPAC2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H21N3O5/c31-16-29-27-18(12-24(33)34)9-10-21-26(27)25-22(13-28-14-23(25)32)30(21)15-17-5-4-8-20(11-17)35-19-6-2-1-3-7-19/h1-11,13-14,16,32H,12,15H2,(H,29,31)(H,33,34)
InChIKeyIRFUHAFYPOVCFM-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.93
Rot. Bonds8

About 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid

2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid (PubChem CID 90747773) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
PubChem CID90747773
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H21N3O5/c31-16-29-27-18(12-24(33)34)9-10-21-26(27)25-22(13-28-14-23(25)32)30(21)15-17-5-4-8-20(11-17)35-19-6-2-1-3-7-19/h1-11,13-14,16,32H,12,15H2,(H,29,31)(H,33,34)
InChIKeyIRFUHAFYPOVCFM-UHFFFAOYSA-N
XLogP4.93
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid with MolForge

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Related Compounds

2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid
CID 91434944
2-[5-formamido-4-hydroxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
CID 90949155
5-hydroxy-7-pentyl-9-[(3-phenoxyphenyl)methyl]carbazole-4-carboxamide
CID 22740496
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553
CID 174876749
CID 174876749
3-benzyl-6-phenoxy-1H-benzimidazol-2-one
CID 10335905
formic acid;7-phenoxyisoquinolin-4-ol
CID 175369132
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate
CID 22739554
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124775003

Frequently Asked Questions

What is the IUPAC name of 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
The IUPAC name of 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid (CID 90747773) is 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
The canonical SMILES for 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid is O=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
The InChIKey is IRFUHAFYPOVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c31-16-29-27-18(12-24(33)34)9-10-21-26(27)25-22(13-28-14-23(25)32)30(21)15-17-5-4-8-20(11-17)35-19-6-2-1-3-7-19/h1-11,13-14,16,32H,12,15H2,(H,29,31)(H,33,34).
What are the key properties of 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid has a molecular weight of 467.48 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid is sourced from PubChem (CID 90747773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).