(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid

C15H16ClNO4 — CID 82268905

IUPAC(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
SMILESCOCCn1c(Cl)c(/C=C/C(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C15H16ClNO4/c1-20-8-7-17-13-5-3-10(21-2)9-12(13)11(15(17)16)4-6-14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)/b6-4+
InChIKeyQRHTZNNHVUSPKK-GQCTYLIASA-N
MW309.75 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid

(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid (PubChem CID 82268905) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
PubChem CID82268905
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
SMILESCOCCn1c(Cl)c(/C=C/C(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C15H16ClNO4/c1-20-8-7-17-13-5-3-10(21-2)9-12(13)11(15(17)16)4-6-14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)/b6-4+
InChIKeyQRHTZNNHVUSPKK-GQCTYLIASA-N
XLogP3.05
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
1-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82268904
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
CID 82268930
(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
CID 82269173
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde
CID 82268802
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-5-phenylfuran-2-carboxamide
CID 162385719
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
N-[(E)-[2-chloro-1-(2-ethoxyethyl)-5-methoxyindol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 162385722
(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
(E)-3-(7-methoxy-1,4-dimethyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 84641860

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid (CID 82268905) is (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid is COCCn1c(Cl)c(/C=C/C(=O)O)c2cc(OC)ccc21.
What is the InChIKey of (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid?
The InChIKey is QRHTZNNHVUSPKK-GQCTYLIASA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-20-8-7-17-13-5-3-10(21-2)9-12(13)11(15(17)16)4-6-14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid?
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid has a molecular weight of 309.75 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82268905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).