(3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole

C17H17ClN2 — CID 11129840

IUPAC(3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole
SMILESCCc1c(/C=C2\N=C(Cl)c3ccccc32)[nH]c(C)c1C
InChIInChI=1S/C17H17ClN2/c1-4-12-10(2)11(3)19-15(12)9-16-13-7-5-6-8-14(13)17(18)20-16/h5-9,19H,4H2,1-3H3/b16-9-
InChIKeyCFXKLDDICFLGPD-SXGWCWSVSA-N
MW284.79 g/mol
LogP4.69
Rot. Bonds2

About (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole

(3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole (PubChem CID 11129840) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole.

Molecular Properties

Compound Name(3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole
PubChem CID11129840
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name(3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole
SMILESCCc1c(/C=C2\N=C(Cl)c3ccccc32)[nH]c(C)c1C
InChIInChI=1S/C17H17ClN2/c1-4-12-10(2)11(3)19-15(12)9-16-13-7-5-6-8-14(13)17(18)20-16/h5-9,19H,4H2,1-3H3/b16-9-
InChIKeyCFXKLDDICFLGPD-SXGWCWSVSA-N
XLogP4.69
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole?
The IUPAC name of (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole (CID 11129840) is (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole.
What is the SMILES notation for (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole?
The canonical SMILES for (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole is CCc1c(/C=C2\N=C(Cl)c3ccccc32)[nH]c(C)c1C.
What is the InChIKey of (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole?
The InChIKey is CFXKLDDICFLGPD-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-4-12-10(2)11(3)19-15(12)9-16-13-7-5-6-8-14(13)17(18)20-16/h5-9,19H,4H2,1-3H3/b16-9-.
What are the key properties of (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole?
(3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole has a molecular weight of 284.79 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-chloro-3-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]isoindole is sourced from PubChem (CID 11129840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).