(E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide

C12H11ClN2O — CID 170878054

IUPAC(E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide
SMILESCc1c(Cl)ccc2cc(/C=C/C(N)=O)[nH]c12
InChIInChI=1S/C12H11ClN2O/c1-7-10(13)4-2-8-6-9(15-12(7)8)3-5-11(14)16/h2-6,15H,1H3,(H2,14,16)/b5-3+
InChIKeyKCKSYQANNKOIKS-HWKANZROSA-N
MW234.69 g/mol
LogP2.63
Rot. Bonds2

About (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide

(E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide (PubChem CID 170878054) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide
PubChem CID170878054
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name(E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide
SMILESCc1c(Cl)ccc2cc(/C=C/C(N)=O)[nH]c12
InChIInChI=1S/C12H11ClN2O/c1-7-10(13)4-2-8-6-9(15-12(7)8)3-5-11(14)16/h2-6,15H,1H3,(H2,14,16)/b5-3+
InChIKeyKCKSYQANNKOIKS-HWKANZROSA-N
XLogP2.63
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-methyl-1H-indol-2-yl)prop-2-enamide
CID 170878076
1-(6-chloro-7-methyl-1H-indol-2-yl)ethanamine
CID 83868177
7-chloro-8-methyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 6501545
6-chloro-7-methyl-2-(trifluoromethyl)-1H-indole
CID 84627615
7-chloro-8-methyl-3-phenyl-1H-quinolin-2-one
CID 39346054
(Z)-3-(3-chloro-2-hydroxy-5-methylphenyl)prop-2-enamide
CID 131497818
(Z)-3-[4-(3,4-dichlorophenyl)phenyl]prop-2-enamide
CID 170876865
3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enamide
CID 169481644
(E)-3-[2-(4-chloro-3-methylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 122705547
2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid
CID 169482209
3-(2-amino-5-methylphenyl)prop-2-enamide
CID 169481556
3-(2-amino-6-chlorophenyl)prop-2-enamide
CID 169481544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide (CID 170878054) is (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide is Cc1c(Cl)ccc2cc(/C=C/C(N)=O)[nH]c12.
What is the InChIKey of (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide?
The InChIKey is KCKSYQANNKOIKS-HWKANZROSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-7-10(13)4-2-8-6-9(15-12(7)8)3-5-11(14)16/h2-6,15H,1H3,(H2,14,16)/b5-3+.
What are the key properties of (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide?
(E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide has a molecular weight of 234.69 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-7-methyl-1H-indol-2-yl)prop-2-enamide is sourced from PubChem (CID 170878054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).