methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate

C12H10ClNO2 — CID 59831607

IUPACmethyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c2[nH]ccc2c1
InChIInChI=1S/C12H10ClNO2/c1-16-11(15)3-2-8-6-9-4-5-14-12(9)10(13)7-8/h2-7,14H,1H3/b3-2+
InChIKeyCELQUWJPXHRAMX-NSCUHMNNSA-N
MW235.67 g/mol
LogP3.01
Rot. Bonds2

About methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate

methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate (PubChem CID 59831607) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
PubChem CID59831607
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Namemethyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c2[nH]ccc2c1
InChIInChI=1S/C12H10ClNO2/c1-16-11(15)3-2-8-6-9-4-5-14-12(9)10(13)7-8/h2-7,14H,1H3/b3-2+
InChIKeyCELQUWJPXHRAMX-NSCUHMNNSA-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-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
3-(7-chloro-3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol;methyl 3-(7-chloro-1H-indol-5-yl)-3-phenylpropanoate;methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate;methyl 3-(7-chloro-3-isocyano-1H-indol-5-yl)-3-phenylpropanoate
CID 158772665
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
CID 175662950
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043
methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
CID 127051723
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate (CID 59831607) is methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate is COC(=O)/C=C/c1cc(Cl)c2[nH]ccc2c1.
What is the InChIKey of methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate?
The InChIKey is CELQUWJPXHRAMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-16-11(15)3-2-8-6-9-4-5-14-12(9)10(13)7-8/h2-7,14H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate?
methyl (E)-3-(7-chloro-1H-indol-5-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 (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate is sourced from PubChem (CID 59831607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).