(3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one

C20H19ClN2O2 — CID 70358907

IUPAC(3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one
SMILESCOc1ccc(N2C(=O)/C(=C3\CCCN3C)c3ccccc32)cc1Cl
InChIInChI=1S/C20H19ClN2O2/c1-22-11-5-8-17(22)19-14-6-3-4-7-16(14)23(20(19)24)13-9-10-18(25-2)15(21)12-13/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/b19-17+
InChIKeyMNROGAJSEKZPKU-HTXNQAPBSA-N
MW354.84 g/mol
LogP4.46
Rot. Bonds2

About (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one

(3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one (PubChem CID 70358907) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one
PubChem CID70358907
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one
SMILESCOc1ccc(N2C(=O)/C(=C3\CCCN3C)c3ccccc32)cc1Cl
InChIInChI=1S/C20H19ClN2O2/c1-22-11-5-8-17(22)19-14-6-3-4-7-16(14)23(20(19)24)13-9-10-18(25-2)15(21)12-13/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/b19-17+
InChIKeyMNROGAJSEKZPKU-HTXNQAPBSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one?
The IUPAC name of (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one (CID 70358907) is (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one.
What is the SMILES notation for (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one?
The canonical SMILES for (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one is COc1ccc(N2C(=O)/C(=C3\CCCN3C)c3ccccc32)cc1Cl.
What is the InChIKey of (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one?
The InChIKey is MNROGAJSEKZPKU-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-22-11-5-8-17(22)19-14-6-3-4-7-16(14)23(20(19)24)13-9-10-18(25-2)15(21)12-13/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/b19-17+.
What are the key properties of (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one?
(3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one has a molecular weight of 354.84 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-chloro-4-methoxyphenyl)-3-(1-methylpyrrolidin-2-ylidene)indol-2-one is sourced from PubChem (CID 70358907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).