(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one

C15H16ClNO2 — CID 80643882

IUPAC(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one
SMILESCC(C)Oc1ccc2[nH]cc(/C=C/C(=O)CCl)c2c1
InChIInChI=1S/C15H16ClNO2/c1-10(2)19-13-5-6-15-14(7-13)11(9-17-15)3-4-12(18)8-16/h3-7,9-10,17H,8H2,1-2H3/b4-3+
InChIKeyZELGMUIKLADUGX-ONEGZZNKSA-N
MW277.75 g/mol
LogP3.78
Rot. Bonds5

About (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one

(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one (PubChem CID 80643882) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one
PubChem CID80643882
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one
SMILESCC(C)Oc1ccc2[nH]cc(/C=C/C(=O)CCl)c2c1
InChIInChI=1S/C15H16ClNO2/c1-10(2)19-13-5-6-15-14(7-13)11(9-17-15)3-4-12(18)8-16/h3-7,9-10,17H,8H2,1-2H3/b4-3+
InChIKeyZELGMUIKLADUGX-ONEGZZNKSA-N
XLogP3.78
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
CID 77040377
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
2-oxo-2-(5-propan-2-yloxy-1H-indol-3-yl)acetic acid
CID 80502669
4-[(E)-2-(5-propan-2-yloxy-1H-indol-3-yl)ethenyl]-1,3-thiazol-2-amine
CID 80649270
ethyl 2-[4-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]phenoxy]propanoate
CID 90675766
phenyl-(5-propan-2-yloxy-1H-indol-3-yl)methanone
CID 80649114
1-chloro-4-(6-nitro-1H-indol-3-yl)but-3-en-2-one
CID 77040039
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
1-chloro-4-(7-ethyl-1H-indol-3-yl)but-3-en-2-one
CID 77040148
(2-methylfuran-3-yl)-(5-propan-2-yloxy-1H-indol-3-yl)methanone
CID 80649113
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135464159
(E)-N-cyclopentyl-3-(5-methoxy-1H-indol-3-yl)prop-2-enamide
CID 71468192

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one (CID 80643882) is (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one is CC(C)Oc1ccc2[nH]cc(/C=C/C(=O)CCl)c2c1.
What is the InChIKey of (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one?
The InChIKey is ZELGMUIKLADUGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-10(2)19-13-5-6-15-14(7-13)11(9-17-15)3-4-12(18)8-16/h3-7,9-10,17H,8H2,1-2H3/b4-3+.
What are the key properties of (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one?
(E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one has a molecular weight of 277.75 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-(5-propan-2-yloxy-1H-indol-3-yl)but-3-en-2-one is sourced from PubChem (CID 80643882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).