2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid

C17H13IN2O4 — CID 174974572

IUPAC2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)O)c2)c(I)c2ccc(O)cc21
InChIInChI=1S/C17H13IN2O4/c1-20-13-8-11(21)5-6-12(13)14(18)15(20)9-3-2-4-10(7-9)19-16(22)17(23)24/h2-8,21H,1H3,(H,19,22)(H,23,24)
InChIKeyBURBHIXEOSGKHO-UHFFFAOYSA-N
MW436.21 g/mol
LogP3.18
Rot. Bonds2

About 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid

2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid (PubChem CID 174974572) has the molecular formula C17H13IN2O4 and a molecular weight of 436.21 g/mol. Its IUPAC name is 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid
PubChem CID174974572
Molecular FormulaC17H13IN2O4
Molecular Weight436.21 g/mol
Exact Mass435.99
IUPAC Name2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)O)c2)c(I)c2ccc(O)cc21
InChIInChI=1S/C17H13IN2O4/c1-20-13-8-11(21)5-6-12(13)14(18)15(20)9-3-2-4-10(7-9)19-16(22)17(23)24/h2-8,21H,1H3,(H,19,22)(H,23,24)
InChIKeyBURBHIXEOSGKHO-UHFFFAOYSA-N
XLogP3.18
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2-[3-[[2-[2-[5-(hydroxymethyl)furan-2-yl]anilino]-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
CID 118709488
6-hydroxy-2-[3-[[2-hydroxy-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
CID 137384710
methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate
CID 91127606
methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 121268787
methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 148550071
2-(3-methylsulfinylanilino)-2-oxoacetic acid
CID 21442505
ethyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143185175
N-(3-hydroxyphenyl)-N'-(3-methylphenyl)oxamide
CID 10445826
2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium
CID 70618013
propyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143183965
6-hydroxy-3-iodo-1-methyl-2-[(2E)-4-methylidene-6-[(4-phenylphenyl)carbamoyl]hepta-2,6-dien-2-yl]indole-5-carboxylic acid
CID 163883796
(3-phenylphenyl)carbamic acid
CID 611602

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid (CID 174974572) is 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid is Cn1c(-c2cccc(NC(=O)C(=O)O)c2)c(I)c2ccc(O)cc21.
What is the InChIKey of 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid?
The InChIKey is BURBHIXEOSGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O4/c1-20-13-8-11(21)5-6-12(13)14(18)15(20)9-3-2-4-10(7-9)19-16(22)17(23)24/h2-8,21H,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid?
2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid has a molecular weight of 436.21 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 174974572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).