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

C12H10ClNO2 — CID 23544871

IUPACmethyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(Cl)=C/c1cc2ccccc2[nH]1
InChIInChI=1S/C12H10ClNO2/c1-16-12(15)10(13)7-9-6-8-4-2-3-5-11(8)14-9/h2-7,14H,1H3/b10-7-
InChIKeyOFLBSDUGGNICTL-YFHOEESVSA-N
MW235.67 g/mol
LogP2.92
Rot. Bonds2

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

methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate (PubChem CID 23544871) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
PubChem CID23544871
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Namemethyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(Cl)=C/c1cc2ccccc2[nH]1
InChIInChI=1S/C12H10ClNO2/c1-16-12(15)10(13)7-9-6-8-4-2-3-5-11(8)14-9/h2-7,14H,1H3/b10-7-
InChIKeyOFLBSDUGGNICTL-YFHOEESVSA-N
XLogP2.92
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 ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate (CID 23544871) is methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate is COC(=O)/C(Cl)=C/c1cc2ccccc2[nH]1.
What is the InChIKey of methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate?
The InChIKey is OFLBSDUGGNICTL-YFHOEESVSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-16-12(15)10(13)7-9-6-8-4-2-3-5-11(8)14-9/h2-7,14H,1H3/b10-7-.
What are the key properties of methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate?
methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate has a molecular weight of 235.67 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate is sourced from PubChem (CID 23544871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).