3-(4-chloro-1H-indol-3-yl)prop-2-enal

C11H8ClNO — CID 169460196

IUPAC3-(4-chloro-1H-indol-3-yl)prop-2-enal
SMILESO=CC=Cc1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C11H8ClNO/c12-9-4-1-5-10-11(9)8(7-13-10)3-2-6-14/h1-7,13H
InChIKeyRORURXSMEFUOSC-UHFFFAOYSA-N
MW205.64 g/mol
LogP3.03
Rot. Bonds2

About 3-(4-chloro-1H-indol-3-yl)prop-2-enal

3-(4-chloro-1H-indol-3-yl)prop-2-enal (PubChem CID 169460196) has the molecular formula C11H8ClNO and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-(4-chloro-1H-indol-3-yl)prop-2-enal.

Molecular Properties

Compound Name3-(4-chloro-1H-indol-3-yl)prop-2-enal
PubChem CID169460196
Molecular FormulaC11H8ClNO
Molecular Weight205.64 g/mol
Exact Mass205.03
IUPAC Name3-(4-chloro-1H-indol-3-yl)prop-2-enal
SMILESO=CC=Cc1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C11H8ClNO/c12-9-4-1-5-10-11(9)8(7-13-10)3-2-6-14/h1-7,13H
InChIKeyRORURXSMEFUOSC-UHFFFAOYSA-N
XLogP3.03
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-indol-3-yl)prop-2-enal?
The IUPAC name of 3-(4-chloro-1H-indol-3-yl)prop-2-enal (CID 169460196) is 3-(4-chloro-1H-indol-3-yl)prop-2-enal.
What is the SMILES notation for 3-(4-chloro-1H-indol-3-yl)prop-2-enal?
The canonical SMILES for 3-(4-chloro-1H-indol-3-yl)prop-2-enal is O=CC=Cc1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 3-(4-chloro-1H-indol-3-yl)prop-2-enal?
The InChIKey is RORURXSMEFUOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO/c12-9-4-1-5-10-11(9)8(7-13-10)3-2-6-14/h1-7,13H.
What are the key properties of 3-(4-chloro-1H-indol-3-yl)prop-2-enal?
3-(4-chloro-1H-indol-3-yl)prop-2-enal has a molecular weight of 205.64 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-indol-3-yl)prop-2-enal is sourced from PubChem (CID 169460196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).