2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid

C21H18ClNO4 — CID 54217493

IUPAC2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid
SMILESC=CCc1c(CC(=O)O)c2cc(OC)ccc2n1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H18ClNO4/c1-3-6-18-16(12-20(24)25)15-11-13(27-2)9-10-19(15)23(18)21(26)14-7-4-5-8-17(14)22/h3-5,7-11H,1,6,12H2,2H3,(H,24,25)
InChIKeyQAFXBVIGXLNONC-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.35
Rot. Bonds6

About 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid

2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid (PubChem CID 54217493) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid
PubChem CID54217493
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid
SMILESC=CCc1c(CC(=O)O)c2cc(OC)ccc2n1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H18ClNO4/c1-3-6-18-16(12-20(24)25)15-11-13(27-2)9-10-19(15)23(18)21(26)14-7-4-5-8-17(14)22/h3-5,7-11H,1,6,12H2,2H3,(H,24,25)
InChIKeyQAFXBVIGXLNONC-UHFFFAOYSA-N
XLogP4.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[1-(2-chlorobenzoyl)-4-methoxy-2-methylindol-3-yl]acetic acid
CID 54561553
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
(E)-4-chlorohex-4-en-1-yne;2-[5-methoxy-2-methyl-1-(2-methylprop-2-enoyl)indol-3-yl]acetic acid
CID 143547415
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-(3,6-dimethoxycarbazol-9-yl)benzene-1,3-dicarboxylic acid
CID 175202361
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid (CID 54217493) is 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid is C=CCc1c(CC(=O)O)c2cc(OC)ccc2n1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid?
The InChIKey is QAFXBVIGXLNONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-3-6-18-16(12-20(24)25)15-11-13(27-2)9-10-19(15)23(18)21(26)14-7-4-5-8-17(14)22/h3-5,7-11H,1,6,12H2,2H3,(H,24,25).
What are the key properties of 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid?
2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid has a molecular weight of 383.83 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorobenzoyl)-5-methoxy-2-prop-2-enylindol-3-yl]acetic acid is sourced from PubChem (CID 54217493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).