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

C21H21ClN2O4 — CID 22669463

IUPAC3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
SMILESCc1cc(NCC(=O)C(=O)O)cc(Cl)c1Oc1ccc2[nH]cc(C(C)C)c2c1
InChIInChI=1S/C21H21ClN2O4/c1-11(2)16-9-24-18-5-4-14(8-15(16)18)28-20-12(3)6-13(7-17(20)22)23-10-19(25)21(26)27/h4-9,11,23-24H,10H2,1-3H3,(H,26,27)
InChIKeyLFCHYSJGNRCALY-UHFFFAOYSA-N
MW400.86 g/mol
LogP5.11
Rot. Bonds7

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

3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid (PubChem CID 22669463) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
PubChem CID22669463
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid
SMILESCc1cc(NCC(=O)C(=O)O)cc(Cl)c1Oc1ccc2[nH]cc(C(C)C)c2c1
InChIInChI=1S/C21H21ClN2O4/c1-11(2)16-9-24-18-5-4-14(8-15(16)18)28-20-12(3)6-13(7-17(20)22)23-10-19(25)21(26)27/h4-9,11,23-24H,10H2,1-3H3,(H,26,27)
InChIKeyLFCHYSJGNRCALY-UHFFFAOYSA-N
XLogP5.11
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-Chloro-4-(3-isopropyl-1H-indol-5-yloxy)-5-methyl-phenyl]-malonamic acid ethyl ester
CID 10224506
N-[3,5-Dichloro-4-(1H-indol-5-yloxy)-phenyl]-oxalamic acid ethyl ester
CID 44391396
ethyl 2-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
CID 44391408
methyl 2-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
CID 44391411
Skf 99101H
CID 6442705
N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 176115990
N-[(6-chloro-5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enamide
CID 176115991
2-(4-chloro-5-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 23373044
2-[3-chloro-4-[(3-cyclohexyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669380
2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669397
2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669407
2-[3-chloro-4-[[3-(cyclobutylmethyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669437

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid (CID 22669463) is 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid is Cc1cc(NCC(=O)C(=O)O)cc(Cl)c1Oc1ccc2[nH]cc(C(C)C)c2c1.
What is the InChIKey of 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
The InChIKey is LFCHYSJGNRCALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-11(2)16-9-24-18-5-4-14(8-15(16)18)28-20-12(3)6-13(7-17(20)22)23-10-19(25)21(26)27/h4-9,11,23-24H,10H2,1-3H3,(H,26,27).
What are the key properties of 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid?
3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid has a molecular weight of 400.86 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-methyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-2-oxopropanoic acid is sourced from PubChem (CID 22669463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).