methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate

C12H10ClNO2 — CID 66662365

IUPACmethyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H10ClNO2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11/h2-7,14H,1H3
InChIKeyLGNQJNGOGRRQPD-UHFFFAOYSA-N
MW235.67 g/mol
LogP3.01
Rot. Bonds2

About methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate

methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate (PubChem CID 66662365) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
PubChem CID66662365
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Namemethyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H10ClNO2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11/h2-7,14H,1H3
InChIKeyLGNQJNGOGRRQPD-UHFFFAOYSA-N
XLogP3.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169478813
3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621905
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
CID 77040377
ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
CID 90675766
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl (E)-3-(6-fluoro-3-formyl-1H-indol-4-yl)prop-2-enoate
CID 177389655
methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
CID 86162706
2-(5-chloro-1H-indol-3-yl)-N-methoxyacetamide
CID 110611810

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate (CID 66662365) is methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate is COC(=O)C=Cc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate?
The InChIKey is LGNQJNGOGRRQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11/h2-7,14H,1H3.
What are the key properties of methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate?
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate has a molecular weight of 235.67 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 66662365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).