3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid

C22H24N2O4 — CID 22669412

IUPAC3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
SMILESCc1cc(NCC(=O)C(=O)O)cc(C)c1Oc1ccc2[nH]cc(C(C)C)c2c1
InChIInChI=1S/C22H24N2O4/c1-12(2)18-10-24-19-6-5-16(9-17(18)19)28-21-13(3)7-15(8-14(21)4)23-11-20(25)22(26)27/h5-10,12,23-24H,11H2,1-4H3,(H,26,27)
InChIKeyFIEIBCDORWLCSO-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.77
Rot. Bonds7

About 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid

3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid (PubChem CID 22669412) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
PubChem CID22669412
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
SMILESCc1cc(NCC(=O)C(=O)O)cc(C)c1Oc1ccc2[nH]cc(C(C)C)c2c1
InChIInChI=1S/C22H24N2O4/c1-12(2)18-10-24-19-6-5-16(9-17(18)19)28-21-13(3)7-15(8-14(21)4)23-11-20(25)22(26)27/h5-10,12,23-24H,11H2,1-4H3,(H,26,27)
InChIKeyFIEIBCDORWLCSO-UHFFFAOYSA-N
XLogP4.77
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid with MolForge

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Related Compounds

3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
CID 22669463
N-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-2-phenylacetamide
CID 142086189
3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]aniline
CID 22669700
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
CID 22669387
3-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 22669708
2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669847
5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole
CID 22669624
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
2-[3,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669411
2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
CID 22669445
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
CID 22669507

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid (CID 22669412) is 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid is Cc1cc(NCC(=O)C(=O)O)cc(C)c1Oc1ccc2[nH]cc(C(C)C)c2c1.
What is the InChIKey of 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
The InChIKey is FIEIBCDORWLCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-12(2)18-10-24-19-6-5-16(9-17(18)19)28-21-13(3)7-15(8-14(21)4)23-11-20(25)22(26)27/h5-10,12,23-24H,11H2,1-4H3,(H,26,27).
What are the key properties of 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid has a molecular weight of 380.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid is sourced from PubChem (CID 22669412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).