(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid

C12H10ClNO3 — CID 82499377

IUPAC(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid
SMILESCOc1ccc(Cl)c2[nH]cc(/C=C/C(=O)O)c12
InChIInChI=1S/C12H10ClNO3/c1-17-9-4-3-8(13)12-11(9)7(6-14-12)2-5-10(15)16/h2-6,14H,1H3,(H,15,16)/b5-2+
InChIKeyPQZPWGBLAOLXJC-GORDUTHDSA-N
MW251.67 g/mol
LogP2.93
Rot. Bonds3

About (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid

(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 82499377) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid
PubChem CID82499377
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid
SMILESCOc1ccc(Cl)c2[nH]cc(/C=C/C(=O)O)c12
InChIInChI=1S/C12H10ClNO3/c1-17-9-4-3-8(13)12-11(9)7(6-14-12)2-5-10(15)16/h2-6,14H,1H3,(H,15,16)/b5-2+
InChIKeyPQZPWGBLAOLXJC-GORDUTHDSA-N
XLogP2.93
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
CID 82499552
7-chloro-3-ethyl-4-methoxy-1H-indole
CID 131972081
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82495371
7-chloro-4-methoxy-3-propan-2-yl-1H-indole
CID 131970997
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(E)-3-(3-hydroxy-2-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 67512943
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
8-chloro-5-methoxy-2-oxo-1H-quinoline-4-carbaldehyde
CID 46942114
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid (CID 82499377) is (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid is COc1ccc(Cl)c2[nH]cc(/C=C/C(=O)O)c12.
What is the InChIKey of (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is PQZPWGBLAOLXJC-GORDUTHDSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-17-9-4-3-8(13)12-11(9)7(6-14-12)2-5-10(15)16/h2-6,14H,1H3,(H,15,16)/b5-2+.
What are the key properties of (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid?
(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 251.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82499377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).